WebMO Job Summary

262245: C7H5O4N p-nitrobenzoic acid, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method B3LYP
Stoichiometry C7H5NO4
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -625.525531265 Hartree
Dipole Moment 3.6625 Debye
Server class (263190)
CPU time 545.1 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.0055733 0.10025513384
b 0.4730167 0.01577813875
c 0.4086961 0.01363263448

Partial Charges

Atom Symbol Charge
1 C -0.242711  
2 C 0.728039  
3 C -0.226386  
4 C -0.502154  
5 C 0.556704  
6 C -0.622842  
7 H 0.136621  
8 C 0.694364  
9 O -0.423612  
10 H 0.315056  
11 O -0.490685  
12 H 0.126164  
13 H 0.145421  
14 N -0.066621  
15 O -0.135840  
16 O -0.137637  
17 H 0.146120  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.19916
2 - 2 - -19.17623
3 - 2 - -19.17613
4 - 2 - -19.14102
5 - 2 - -14.5707
6 - 2 - -10.33571
7 - 2 - -10.26192
8 - 2 - -10.23128
9 - 2 - -10.22214
10 - 2 - -10.22152
11 - 2 - -10.22114
12 - 2 - -10.21891
13 - 2 - -1.25211
14 - 2 - -1.1403
15 - 2 - -1.07925
16 - 2 - -1.05058
17 - 2 - -0.91891
18 - 2 - -0.84023
19 - 2 - -0.79871
20 - 2 - -0.74901
21 - 2 - -0.67193
22 - 2 - -0.65622
23 - 2 - -0.61473
24 - 2 - -0.58687
25 - 2 - -0.55701
26 - 2 - -0.55488
27 - 2 - -0.53766
28 - 2 - -0.51917
29 - 2 - -0.49693
30 - 2 - -0.48506
31 - 2 - -0.48468
32 - 2 - -0.47126
33 - 2 - -0.45471
34 - 2 - -0.42219
35 - 2 - -0.4138
36 - 2 - -0.39256
37 - 2 - -0.3566
38 - 2 - -0.3369
39 - 2 - -0.33361
40 - 2 - -0.31797
41 - 2 - -0.31376
42 - 2 - -0.3082
43 - 2 - -0.30197
44 - 0 - -0.12337
45 - 0 - -0.06092
46 - 0 - -0.05463
47 - 0 - -0.01543
48 - 0 - 0.00296
49 - 0 - 0.01623
50 - 0 - 0.02215
51 - 0 - 0.02864
52 - 0 - 0.03708
53 - 0 - 0.03731
54 - 0 - 0.04867
55 - 0 - 0.06948
56 - 0 - 0.07348
57 - 0 - 0.07553
58 - 0 - 0.07589
59 - 0 - 0.07967
60 - 0 - 0.10859
61 - 0 - 0.11673
62 - 0 - 0.11832
63 - 0 - 0.12586
64 - 0 - 0.12756
65 - 0 - 0.12934
66 - 0 - 0.13526
67 - 0 - 0.13853
68 - 0 - 0.14365
69 - 0 - 0.14714
70 - 0 - 0.1571
71 - 0 - 0.16775
72 - 0 - 0.17618
73 - 0 - 0.17684
74 - 0 - 0.17832
75 - 0 - 0.18927
76 - 0 - 0.1955
77 - 0 - 0.20093
78 - 0 - 0.20196
79 - 0 - 0.20643
80 - 0 - 0.20929
81 - 0 - 0.21254
82 - 0 - 0.2181
83 - 0 - 0.22466
84 - 0 - 0.22736
85 - 0 - 0.23074
86 - 0 - 0.24311
87 - 0 - 0.24966
88 - 0 - 0.25321
89 - 0 - 0.26194
90 - 0 - 0.27583
91 - 0 - 0.27646
92 - 0 - 0.27703
93 - 0 - 0.28613
94 - 0 - 0.28817
95 - 0 - 0.29943
96 - 0 - 0.30497
97 - 0 - 0.3066
98 - 0 - 0.31012
99 - 0 - 0.32021
100 - 0 - 0.33119
101 - 0 - 0.35004
102 - 0 - 0.36376
103 - 0 - 0.36592
104 - 0 - 0.40086
105 - 0 - 0.40578
106 - 0 - 0.41262
107 - 0 - 0.43032
108 - 0 - 0.43338
109 - 0 - 0.4461
110 - 0 - 0.45483
111 - 0 - 0.45697
112 - 0 - 0.4659
113 - 0 - 0.49027
114 - 0 - 0.49754
115 - 0 - 0.49824
116 - 0 - 0.50277
117 - 0 - 0.52415
118 - 0 - 0.54011
119 - 0 - 0.54339
120 - 0 - 0.56421
121 - 0 - 0.56428
122 - 0 - 0.57149
123 - 0 - 0.58355
124 - 0 - 0.58903
125 - 0 - 0.59278
126 - 0 - 0.5978
127 - 0 - 0.61671
128 - 0 - 0.62093
129 - 0 - 0.62897
130 - 0 - 0.65453
131 - 0 - 0.65833
132 - 0 - 0.67072
133 - 0 - 0.67812
134 - 0 - 0.6837
135 - 0 - 0.70025
136 - 0 - 0.72053
137 - 0 - 0.72626
138 - 0 - 0.73212
139 - 0 - 0.75492
140 - 0 - 0.76454
141 - 0 - 0.78687
142 - 0 - 0.79485
143 - 0 - 0.79971
144 - 0 - 0.80068
145 - 0 - 0.81848
146 - 0 - 0.82932
147 - 0 - 0.83337
148 - 0 - 0.83817
149 - 0 - 0.87126
150 - 0 - 0.88991
151 - 0 - 0.89595
152 - 0 - 0.90099
153 - 0 - 0.95913
154 - 0 - 0.96444
155 - 0 - 0.9898
156 - 0 - 0.99961
157 - 0 - 1.00368
158 - 0 - 1.02062
159 - 0 - 1.02425
160 - 0 - 1.03516
161 - 0 - 1.05694
162 - 0 - 1.06464
163 - 0 - 1.08283
164 - 0 - 1.08772
165 - 0 - 1.10831
166 - 0 - 1.11872
167 - 0 - 1.12194
168 - 0 - 1.12969
169 - 0 - 1.14238
170 - 0 - 1.14351
171 - 0 - 1.15388
172 - 0 - 1.16904
173 - 0 - 1.18012
174 - 0 - 1.19642
175 - 0 - 1.20373
176 - 0 - 1.20981
177 - 0 - 1.23561
178 - 0 - 1.25442
179 - 0 - 1.25955
180 - 0 - 1.2833
181 - 0 - 1.28462
182 - 0 - 1.29712
183 - 0 - 1.29943
184 - 0 - 1.30206
185 - 0 - 1.33341
186 - 0 - 1.33514
187 - 0 - 1.34852
188 - 0 - 1.37329
189 - 0 - 1.45306
190 - 0 - 1.47539
191 - 0 - 1.4958
192 - 0 - 1.50262
193 - 0 - 1.5085
194 - 0 - 1.52279
195 - 0 - 1.53142
196 - 0 - 1.55638
197 - 0 - 1.56274
198 - 0 - 1.60148
199 - 0 - 1.62613
200 - 0 - 1.6263
201 - 0 - 1.6398
202 - 0 - 1.65621
203 - 0 - 1.70323
204 - 0 - 1.73211
205 - 0 - 1.74613
206 - 0 - 1.74948
207 - 0 - 1.75458
208 - 0 - 1.76453
209 - 0 - 1.79436
210 - 0 - 1.80947
211 - 0 - 1.81815
212 - 0 - 1.84028
213 - 0 - 1.86769
214 - 0 - 1.89155
215 - 0 - 1.90571
216 - 0 - 1.91881
217 - 0 - 1.94828
218 - 0 - 2.00453
219 - 0 - 2.02854
220 - 0 - 2.05681
221 - 0 - 2.06338
222 - 0 - 2.14298
223 - 0 - 2.18096
224 - 0 - 2.19327
225 - 0 - 2.26212
226 - 0 - 2.29119
227 - 0 - 2.30778
228 - 0 - 2.34609
229 - 0 - 2.417
230 - 0 - 2.49534
231 - 0 - 2.52141
232 - 0 - 2.52439
233 - 0 - 2.57906
234 - 0 - 2.59403
235 - 0 - 2.60015
236 - 0 - 2.60594
237 - 0 - 2.66319
238 - 0 - 2.67159
239 - 0 - 2.70189
240 - 0 - 2.71567
241 - 0 - 2.73718
242 - 0 - 2.74944
243 - 0 - 2.77283
244 - 0 - 2.77719
245 - 0 - 2.79495
246 - 0 - 2.83574
247 - 0 - 2.84182
248 - 0 - 2.8595
249 - 0 - 2.89474
250 - 0 - 2.9371
251 - 0 - 3.01095
252 - 0 - 3.04552
253 - 0 - 3.05171
254 - 0 - 3.0773
255 - 0 - 3.08637
256 - 0 - 3.08996
257 - 0 - 3.11336
258 - 0 - 3.16109
259 - 0 - 3.18116
260 - 0 - 3.24487
261 - 0 - 3.26308
262 - 0 - 3.27365
263 - 0 - 3.28506
264 - 0 - 3.33601
265 - 0 - 3.34886
266 - 0 - 3.35312
267 - 0 - 3.40422
268 - 0 - 3.42078
269 - 0 - 3.4389
270 - 0 - 3.43938
271 - 0 - 3.4592
272 - 0 - 3.48848
273 - 0 - 3.52339
274 - 0 - 3.54136
275 - 0 - 3.56409
276 - 0 - 3.56511
277 - 0 - 3.57535
278 - 0 - 3.57728
279 - 0 - 3.58775
280 - 0 - 3.61583
281 - 0 - 3.61933
282 - 0 - 3.6397
283 - 0 - 3.74133
284 - 0 - 3.74212
285 - 0 - 3.75345
286 - 0 - 3.7807
287 - 0 - 3.82716
288 - 0 - 3.84683
289 - 0 - 3.85387
290 - 0 - 3.90881
291 - 0 - 3.91878
292 - 0 - 3.9568
293 - 0 - 3.98758
294 - 0 - 4.02228
295 - 0 - 4.06387
296 - 0 - 4.09971
297 - 0 - 4.11782
298 - 0 - 4.28702
299 - 0 - 4.4122
300 - 0 - 4.52031
301 - 0 - 4.60702
302 - 0 - 4.6309
303 - 0 - 4.78916
304 - 0 - 4.79896
305 - 0 - 4.79958
306 - 0 - 4.81403
307 - 0 - 4.93699
308 - 0 - 4.99803
309 - 0 - 5.01095
310 - 0 - 5.02786
311 - 0 - 5.0282
312 - 0 - 5.03951
313 - 0 - 5.10153
314 - 0 - 5.24034
315 - 0 - 5.28952
316 - 0 - 5.4702
317 - 0 - 5.50015
318 - 0 - 5.52164
319 - 0 - 5.8367
320 - 0 - 5.98184
321 - 0 - 6.11808
322 - 0 - 6.32859
323 - 0 - 6.7079
324 - 0 - 6.72518
325 - 0 - 6.72695
326 - 0 - 6.78399
327 - 0 - 6.80084
328 - 0 - 6.82451
329 - 0 - 6.86319
330 - 0 - 6.90853
331 - 0 - 6.93672
332 - 0 - 6.94533
333 - 0 - 6.99339
334 - 0 - 7.03114
335 - 0 - 7.05652
336 - 0 - 7.15288
337 - 0 - 7.16
338 - 0 - 7.21638
339 - 0 - 7.25048
340 - 0 - 7.28218
341 - 0 - 7.29418
342 - 0 - 7.35869
343 - 0 - 23.66709
344 - 0 - 23.93572
345 - 0 - 24.02246
346 - 0 - 24.0323
347 - 0 - 24.1271
348 - 0 - 24.14223
349 - 0 - 24.16325
350 - 0 - 35.54726
351 - 0 - 49.91208
352 - 0 - 49.93386
353 - 0 - 50.02971
354 - 0 - 50.05514
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.18529  
2 C 0.09202  
3 C -0.18551  
4 C -0.15714  
5 C -0.13688  
6 C -0.14739  
7 H 0.23946  
8 C 0.80283  
9 O -0.69517  
10 H 0.49712  
11 O -0.59449  
12 H 0.23408  
13 H 0.24722  
14 N 0.49442  
15 O -0.37580  
16 O -0.37706  
17 H 0.24758  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999029813 - -10.071503443
2 C1 Val(2S) 0.951038800 - -0.206036090
3 C1 Ryd(3S) 0.001493176 - 1.157086247
4 C1 Ryd(4S) 0.000121352 - 1.530990713
5 C1 Ryd(5S) 0.000010161 - 20.790248460
6 C1 Val(2p) 1.158502551 - -0.103369320
7 C1 Ryd(4p) 0.005795009 - 1.034241449
8 C1 Ryd(3p) 0.000337810 - 0.428172647
9 C1 Ryd(5p) 0.000111995 - 3.434521793
10 C1 Val(2p) 1.102115507 - -0.096067907
11 C1 Ryd(4p) 0.005384519 - 1.081502914
12 C1 Ryd(3p) 0.000437848 - 0.646024317
13 C1 Ryd(5p) 0.000175621 - 3.417295445
14 C1 Val(2p) 0.953405122 - -0.148940810
15 C1 Ryd(4p) 0.001302457 - 0.491989661
16 C1 Ryd(3p) 0.000414604 - 0.313552722
17 C1 Ryd(5p) 0.000027951 - 2.753835530
18 C1 Ryd(3d) 0.000870467 - 2.080901800
19 C1 Ryd(4d) 0.000744241 - 3.684345270
20 C1 Ryd(3d) 0.000488435 - 1.205956715
21 C1 Ryd(4d) 0.000052017 - 3.097867545
22 C1 Ryd(3d) 0.000331116 - 1.248217994
23 C1 Ryd(4d) 0.000136877 - 3.124714438
24 C1 Ryd(3d) 0.000783888 - 2.120799703
25 C1 Ryd(4d) 0.000426605 - 3.645862087
26 C1 Ryd(3d) 0.001687730 - 1.753006022
27 C1 Ryd(4d) 0.000063328 - 3.402067806
28 C2 Cor(1S) 1.998756619 - -10.125678778
29 C2 Val(2S) 0.881284260 - -0.202489544
30 C2 Ryd(3S) 0.000708453 - 1.035272862
31 C2 Ryd(4S) 0.000214074 - 1.486388919
32 C2 Ryd(5S) 0.000011200 - 20.514593985
33 C2 Val(2p) 1.110033885 - -0.115081453
34 C2 Ryd(4p) 0.007412544 - 1.372218771
35 C2 Ryd(3p) 0.000510047 - 0.491902580
36 C2 Ryd(5p) 0.000140084 - 3.244661039
37 C2 Val(2p) 0.846727596 - -0.100298990
38 C2 Ryd(4p) 0.006626365 - 0.860454838
39 C2 Ryd(3p) 0.000103214 - 0.726940433
40 C2 Ryd(5p) 0.000098379 - 3.283708887
41 C2 Val(2p) 1.048808510 - -0.169742990
42 C2 Ryd(4p) 0.000485899 - 0.557334098
43 C2 Ryd(3p) 0.000350237 - 0.456110619
44 C2 Ryd(5p) 0.000050412 - 2.574106800
45 C2 Ryd(3d) 0.000628879 - 2.232322840
46 C2 Ryd(4d) 0.000551440 - 3.824525868
47 C2 Ryd(3d) 0.000383717 - 1.299376940
48 C2 Ryd(4d) 0.000223030 - 3.150482703
49 C2 Ryd(3d) 0.000408202 - 1.294330729
50 C2 Ryd(4d) 0.000077651 - 3.129821891
51 C2 Ryd(3d) 0.001242923 - 2.005803252
52 C2 Ryd(4d) 0.000792344 - 3.627011506
53 C2 Ryd(3d) 0.001161025 - 1.804606530
54 C2 Ryd(4d) 0.000189865 - 3.367216685
55 C3 Cor(1S) 1.999030576 - -10.072102473
56 C3 Val(2S) 0.950765142 - -0.206864910
57 C3 Ryd(3S) 0.001543900 - 1.176993481
58 C3 Ryd(4S) 0.000129865 - 1.405040534
59 C3 Ryd(5S) 0.000010690 - 20.884980982
60 C3 Val(2p) 1.155629577 - -0.104075205
61 C3 Ryd(4p) 0.005878897 - 1.022723585
62 C3 Ryd(3p) 0.000324043 - 0.448821144
63 C3 Ryd(5p) 0.000117700 - 3.425178046
64 C3 Val(2p) 1.104527226 - -0.096828192
65 C3 Ryd(4p) 0.005431504 - 1.097055820
66 C3 Ryd(3p) 0.000441749 - 0.630157398
67 C3 Ryd(5p) 0.000167241 - 3.404654670
68 C3 Val(2p) 0.954175218 - -0.149676738
69 C3 Ryd(4p) 0.001302434 - 0.491225366
70 C3 Ryd(3p) 0.000405127 - 0.313698273
71 C3 Ryd(5p) 0.000026485 - 2.751742586
72 C3 Ryd(3d) 0.000870563 - 2.058668853
73 C3 Ryd(4d) 0.000754655 - 3.687713613
74 C3 Ryd(3d) 0.000477070 - 1.201104274
75 C3 Ryd(4d) 0.000055198 - 3.105361034
76 C3 Ryd(3d) 0.000316495 - 1.236587593
77 C3 Ryd(4d) 0.000146854 - 3.128154979
78 C3 Ryd(3d) 0.000807255 - 2.128612319
79 C3 Ryd(4d) 0.000407796 - 3.646929038
80 C3 Ryd(3d) 0.001703159 - 1.747441587
81 C3 Ryd(4d) 0.000061620 - 3.406445329
82 C4 Cor(1S) 1.999084235 - -10.072393813
83 C4 Val(2S) 0.945030145 - -0.201822776
84 C4 Ryd(4S) 0.001225004 - 1.240271188
85 C4 Ryd(3S) 0.000124556 - 1.092285565
86 C4 Ryd(5S) 0.000014811 - 21.100176850
87 C4 Val(2p) 1.153676347 - -0.095282727
88 C4 Ryd(4p) 0.005946137 - 1.010394533
89 C4 Ryd(3p) 0.000293374 - 0.440713343
90 C4 Ryd(5p) 0.000087865 - 3.454382066
91 C4 Val(2p) 1.085947944 - -0.091186638
92 C4 Ryd(4p) 0.004331503 - 1.085750390
93 C4 Ryd(3p) 0.000551643 - 0.689391259
94 C4 Ryd(5p) 0.000176033 - 3.439551502
95 C4 Val(2p) 0.954110308 - -0.148465992
96 C4 Ryd(4p) 0.000896085 - 0.509587712
97 C4 Ryd(3p) 0.000419037 - 0.290248779
98 C4 Ryd(5p) 0.000031090 - 2.764288032
99 C4 Ryd(3d) 0.000814957 - 2.084818590
100 C4 Ryd(4d) 0.000731306 - 3.689662133
101 C4 Ryd(3d) 0.000392388 - 1.220139523
102 C4 Ryd(4d) 0.000070177 - 3.072865221
103 C4 Ryd(3d) 0.000301124 - 1.270427220
104 C4 Ryd(4d) 0.000132848 - 3.108824121
105 C4 Ryd(3d) 0.000682393 - 2.128377931
106 C4 Ryd(4d) 0.000481763 - 3.661445894
107 C4 Ryd(3d) 0.001507958 - 1.736722174
108 C4 Ryd(4d) 0.000079139 - 3.379010392
109 C5 Cor(1S) 1.998892220 - -10.087051420
110 C5 Val(2S) 0.913665337 - -0.192910683
111 C5 Ryd(3S) 0.001071680 - 1.100563833
112 C5 Ryd(4S) 0.000092920 - 1.497341167
113 C5 Ryd(5S) 0.000007616 - 21.117643322
114 C5 Val(2p) 1.106797511 - -0.107618789
115 C5 Ryd(4p) 0.006330280 - 1.258866966
116 C5 Ryd(3p) 0.000416183 - 0.862863898
117 C5 Ryd(5p) 0.000141670 - 3.232869282
118 C5 Val(2p) 1.073740932 - -0.120289312
119 C5 Ryd(4p) 0.006919244 - 1.222145811
120 C5 Ryd(3p) 0.000119851 - 1.152583536
121 C5 Ryd(5p) 0.000116445 - 3.161341577
122 C5 Val(2p) 1.021902442 - -0.153672180
123 C5 Ryd(3p) 0.000488785 - 0.556556716
124 C5 Ryd(4p) 0.000152872 - 0.761528200
125 C5 Ryd(5p) 0.000048751 - 2.338263298
126 C5 Ryd(3d) 0.000763790 - 1.887639220
127 C5 Ryd(4d) 0.000667948 - 3.741289681
128 C5 Ryd(3d) 0.000396700 - 1.103164392
129 C5 Ryd(4d) 0.000260841 - 3.313237023
130 C5 Ryd(3d) 0.000217043 - 1.033348323
131 C5 Ryd(4d) 0.000151020 - 3.313538580
132 C5 Ryd(3d) 0.001387711 - 2.139316550
133 C5 Ryd(4d) 0.000785003 - 3.669285836
134 C5 Ryd(3d) 0.001303200 - 1.718618071
135 C5 Ryd(4d) 0.000045080 - 3.495754983
136 C6 Cor(1S) 1.999082508 - -10.069950643
137 C6 Val(2S) 0.946570029 - -0.199576578
138 C6 Ryd(3S) 0.001347503 - 1.228903886
139 C6 Ryd(4S) 0.000112231 - 1.565171791
140 C6 Ryd(5S) 0.000017652 - 20.667744302
141 C6 Val(2p) 1.151375313 - -0.093751718
142 C6 Ryd(4p) 0.005958038 - 0.995185182
143 C6 Ryd(3p) 0.000312073 - 0.461315204
144 C6 Ryd(5p) 0.000083958 - 3.444202147
145 C6 Val(2p) 1.088299077 - -0.088034097
146 C6 Ryd(4p) 0.004552965 - 1.067529624
147 C6 Ryd(3p) 0.000379818 - 0.709241273
148 C6 Ryd(5p) 0.000187815 - 3.491441877
149 C6 Val(2p) 0.942468179 - -0.145644138
150 C6 Ryd(4p) 0.000788946 - 0.499899844
151 C6 Ryd(3p) 0.000417782 - 0.298550817
152 C6 Ryd(5p) 0.000023408 - 2.768438995
153 C6 Ryd(3d) 0.000846149 - 2.098333720
154 C6 Ryd(4d) 0.000735776 - 3.716407799
155 C6 Ryd(3d) 0.000397389 - 1.194173130
156 C6 Ryd(4d) 0.000072014 - 3.104771893
157 C6 Ryd(3d) 0.000333208 - 1.241373265
158 C6 Ryd(4d) 0.000143690 - 3.135206848
159 C6 Ryd(3d) 0.000867791 - 2.080194886
160 C6 Ryd(4d) 0.000508238 - 3.668244460
161 C6 Ryd(3d) 0.001456646 - 1.721625644
162 C6 Ryd(4d) 0.000049460 - 3.402579238
163 H7 Val(1S) 0.759050185 - 0.034963832
164 H7 Ryd(2S) 0.000668122 - 1.239995135
165 H7 Ryd(3S) 0.000156764 - 1.763558519
166 H7 Ryd(2p) 0.000307848 - 2.813080903
167 H7 Ryd(2p) 0.000163796 - 2.679659281
168 H7 Ryd(2p) 0.000188794 - 1.907797387
169 C8 Cor(1S) 1.999312137 - -10.218641964
170 C8 Val(2S) 0.761129928 - -0.161980960
171 C8 Ryd(4S) 0.003464663 - 1.211382238
172 C8 Ryd(3S) 0.000197054 - 0.947187688
173 C8 Ryd(5S) 0.000054897 - 21.558345777
174 C8 Val(2p) 0.716322459 - -0.053079948
175 C8 Ryd(4p) 0.016691763 - 1.232399543
176 C8 Ryd(3p) 0.000377443 - 0.425791479
177 C8 Ryd(5p) 0.000235596 - 2.733942760
178 C8 Val(2p) 0.919903395 - -0.083878125
179 C8 Ryd(4p) 0.008186463 - 1.314809652
180 C8 Ryd(3p) 0.000658653 - 0.480990898
181 C8 Ryd(5p) 0.000167475 - 2.102208045
182 C8 Val(2p) 0.761962996 - -0.158914019
183 C8 Ryd(4p) 0.000840271 - 0.774130045
184 C8 Ryd(3p) 0.000568656 - 0.323600480
185 C8 Ryd(5p) 0.000148603 - 2.376674070
186 C8 Ryd(4d) 0.001211212 - 3.599561293
187 C8 Ryd(3d) 0.000103881 - 3.470679728
188 C8 Ryd(4d) 0.001695203 - 2.816995017
189 C8 Ryd(3d) 0.000036936 - 2.471417293
190 C8 Ryd(4d) 0.000908331 - 2.604322367
191 C8 Ryd(3d) 0.000128147 - 2.354353473
192 C8 Ryd(4d) 0.002114000 - 3.426563232
193 C8 Ryd(3d) 0.000108042 - 3.224946960
194 C8 Ryd(3d) 0.000358641 - 2.847490952
195 C8 Ryd(4d) 0.000284967 - 2.915531947
196 O9 Cor(1S) 1.999749440 - -18.986958655
197 O9 Val(2S) 1.682871571 - -0.969897441
198 O9 Ryd(3S) 0.000491387 - 1.471230784
199 O9 Ryd(4S) 0.000058403 - 2.542088542
200 O9 Ryd(5S) 0.000000182 - 49.016645148
201 O9 Val(2p) 1.651417264 - -0.379344066
202 O9 Ryd(3p) 0.001195940 - 0.481772417
203 O9 Ryd(4p) 0.000249783 - 1.280750457
204 O9 Ryd(5p) 0.000073570 - 4.967070764
205 O9 Val(2p) 1.516232821 - -0.352962514
206 O9 Ryd(3p) 0.001917821 - 0.829897211
207 O9 Ryd(4p) 0.000100775 - 1.346315321
208 O9 Ryd(5p) 0.000044934 - 5.225504704
209 O9 Val(2p) 1.822457434 - -0.366057492
210 O9 Ryd(3p) 0.001179689 - 0.406725950
211 O9 Ryd(4p) 0.000052590 - 1.072699890
212 O9 Ryd(5p) 0.000007437 - 4.719798331
213 O9 Ryd(3d) 0.004537649 - 1.770277845
214 O9 Ryd(4d) 0.000044214 - 6.920970320
215 O9 Ryd(3d) 0.003906688 - 1.501317446
216 O9 Ryd(4d) 0.000026278 - 6.755970358
217 O9 Ryd(3d) 0.000422502 - 1.370601553
218 O9 Ryd(4d) 0.000017928 - 6.677378775
219 O9 Ryd(3d) 0.004940398 - 1.949043688
220 O9 Ryd(4d) 0.000058716 - 6.955474075
221 O9 Ryd(3d) 0.003112783 - 1.701630385
222 O9 Ryd(4d) 0.000004987 - 6.818883823
223 H10 Val(1S) 0.499905670 - 0.067326901
224 H10 Ryd(2S) 0.001275702 - 1.363466532
225 H10 Ryd(3S) 0.000436487 - 1.465731745
226 H10 Ryd(2p) 0.000394398 - 2.032079122
227 H10 Ryd(2p) 0.000274409 - 2.883639639
228 H10 Ryd(2p) 0.000596735 - 1.860187688
229 O11 Cor(1S) 1.999740404 - -18.870732583
230 O11 Val(2S) 1.701886587 - -0.922592881
231 O11 Ryd(4S) 0.001438014 - 1.512856661
232 O11 Ryd(3S) 0.000172892 - 1.204046623
233 O11 Ryd(5S) 0.000000198 - 49.521398766
234 O11 Val(2p) 1.653125879 - -0.319635548
235 O11 Ryd(3p) 0.001737749 - 0.658517670
236 O11 Ryd(4p) 0.000111650 - 1.129463912
237 O11 Ryd(5p) 0.000053387 - 5.376485343
238 O11 Val(2p) 1.761212705 - -0.305514621
239 O11 Ryd(3p) 0.002240943 - 0.813510554
240 O11 Ryd(4p) 0.000090529 - 1.005691722
241 O11 Ryd(5p) 0.000025896 - 5.225063180
242 O11 Val(2p) 1.450555946 - -0.281110543
243 O11 Ryd(3p) 0.000482336 - 0.576992405
244 O11 Ryd(4p) 0.000052507 - 0.892714420
245 O11 Ryd(5p) 0.000008057 - 4.911575326
246 O11 Ryd(3d) 0.006228233 - 1.981410387
247 O11 Ryd(4d) 0.000036093 - 6.970606567
248 O11 Ryd(3d) 0.004199725 - 1.559051495
249 O11 Ryd(4d) 0.000020445 - 6.815515257
250 O11 Ryd(3d) 0.002037162 - 1.497602705
251 O11 Ryd(4d) 0.000022484 - 6.755966102
252 O11 Ryd(3d) 0.006711506 - 1.790505409
253 O11 Ryd(4d) 0.000084942 - 6.958364087
254 O11 Ryd(3d) 0.002199963 - 1.699356216
255 O11 Ryd(4d) 0.000009724 - 6.844573539
256 H12 Val(1S) 0.764530414 - 0.029036611
257 H12 Ryd(2S) 0.000560565 - 1.279448558
258 H12 Ryd(3S) 0.000173961 - 1.731605005
259 H12 Ryd(2p) 0.000319462 - 2.825717792
260 H12 Ryd(2p) 0.000140875 - 2.665157993
261 H12 Ryd(2p) 0.000195261 - 1.904188192
262 H13 Val(1S) 0.751038304 - 0.030317298
263 H13 Ryd(2S) 0.000964079 - 1.241035656
264 H13 Ryd(3S) 0.000152671 - 1.693630272
265 H13 Ryd(2p) 0.000278823 - 2.794936096
266 H13 Ryd(2p) 0.000180709 - 2.710296888
267 H13 Ryd(2p) 0.000168632 - 1.930160524
268 N14 Cor(1S) 1.999446641 - -14.424543293
269 N14 Val(2S) 1.091573601 - -0.546577190
270 N14 Ryd(4S) 0.004437082 - 1.246120935
271 N14 Ryd(3S) 0.000470575 - 0.923502599
272 N14 Ryd(5S) 0.000009986 - 35.265285312
273 N14 Val(2p) 1.001472452 - -0.286566264
274 N14 Ryd(4p) 0.018231690 - 1.133090402
275 N14 Ryd(3p) 0.000216804 - 0.614144399
276 N14 Ryd(5p) 0.000048011 - 4.498321726
277 N14 Val(2p) 1.201706982 - -0.321654481
278 N14 Ryd(4p) 0.010647825 - 0.938018574
279 N14 Ryd(3p) 0.001225792 - 0.629855489
280 N14 Ryd(5p) 0.000054220 - 4.290888114
281 N14 Val(2p) 1.158689289 - -0.338498392
282 N14 Ryd(4p) 0.001548379 - 0.658183968
283 N14 Ryd(3p) 0.000326003 - 0.557407810
284 N14 Ryd(5p) 0.000041034 - 3.634894998
285 N14 Ryd(3d) 0.003869189 - 2.491331071
286 N14 Ryd(4d) 0.000222857 - 5.055001958
287 N14 Ryd(3d) 0.004700454 - 1.866925952
288 N14 Ryd(4d) 0.000011703 - 4.421711087
289 N14 Ryd(3d) 0.000981346 - 1.738020680
290 N14 Ryd(4d) 0.000007153 - 4.432942167
291 N14 Ryd(3d) 0.004596272 - 2.408739915
292 N14 Ryd(4d) 0.000067837 - 4.939397510
293 N14 Ryd(3d) 0.000851886 - 1.992205040
294 N14 Ryd(4d) 0.000121203 - 4.614546015
295 O15 Cor(1S) 1.999793459 - -18.962392960
296 O15 Val(2S) 1.748000274 - -0.921861354
297 O15 Ryd(3S) 0.001366899 - 1.417494637
298 O15 Ryd(4S) 0.000162204 - 2.002937999
299 O15 Ryd(5S) 0.000000239 - 49.338751098
300 O15 Val(2p) 1.395353759 - -0.287656261
301 O15 Ryd(3p) 0.002210986 - 0.667830023
302 O15 Ryd(4p) 0.000160157 - 0.985750265
303 O15 Ryd(5p) 0.000072306 - 5.345975908
304 O15 Val(2p) 1.771437849 - -0.307425695
305 O15 Ryd(3p) 0.002409983 - 0.735604771
306 O15 Ryd(4p) 0.000162566 - 0.912712560
307 O15 Ryd(5p) 0.000014869 - 5.182087412
308 O15 Val(2p) 1.439642336 - -0.300421258
309 O15 Ryd(3p) 0.001547801 - 0.559682449
310 O15 Ryd(4p) 0.000194153 - 0.834365366
311 O15 Ryd(5p) 0.000002805 - 4.929823041
312 O15 Ryd(3d) 0.003632718 - 2.077989861
313 O15 Ryd(4d) 0.000024260 - 6.996442649
314 O15 Ryd(3d) 0.002819478 - 1.810381270
315 O15 Ryd(4d) 0.000023400 - 6.818894153
316 O15 Ryd(3d) 0.001270423 - 1.633796864
317 O15 Ryd(4d) 0.000016868 - 6.677930983
318 O15 Ryd(3d) 0.004172554 - 2.040017748
319 O15 Ryd(4d) 0.000045949 - 6.986856032
320 O15 Ryd(3d) 0.001251672 - 1.791191743
321 O15 Ryd(4d) 0.000011148 - 6.784124015
322 O16 Cor(1S) 1.999793628 - -18.962436094
323 O16 Val(2S) 1.748158798 - -0.921898332
324 O16 Ryd(3S) 0.001362325 - 1.418846191
325 O16 Ryd(4S) 0.000162154 - 2.003814218
326 O16 Ryd(5S) 0.000000239 - 49.338272934
327 O16 Val(2p) 1.407768208 - -0.288358778
328 O16 Ryd(3p) 0.002257446 - 0.670085126
329 O16 Ryd(4p) 0.000161873 - 0.991807955
330 O16 Ryd(5p) 0.000070679 - 5.340090318
331 O16 Val(2p) 1.759016176 - -0.306767156
332 O16 Ryd(3p) 0.002357329 - 0.734769661
333 O16 Ryd(4p) 0.000161389 - 0.907365370
334 O16 Ryd(5p) 0.000015809 - 5.186921177
335 O16 Val(2p) 1.440785899 - -0.300488150
336 O16 Ryd(3p) 0.001546029 - 0.559617505
337 O16 Ryd(4p) 0.000195341 - 0.834070041
338 O16 Ryd(5p) 0.000002772 - 4.929816434
339 O16 Ryd(3d) 0.003648261 - 2.081858445
340 O16 Ryd(4d) 0.000023389 - 6.995167248
341 O16 Ryd(3d) 0.002723601 - 1.804478405
342 O16 Ryd(4d) 0.000022658 - 6.814185581
343 O16 Ryd(3d) 0.001360180 - 1.639521840
344 O16 Ryd(4d) 0.000017636 - 6.682796634
345 O16 Ryd(3d) 0.004145047 - 2.036003540
346 O16 Ryd(4d) 0.000046716 - 6.988489980
347 O16 Ryd(3d) 0.001249656 - 1.791152303
348 O16 Ryd(4d) 0.000011091 - 6.784487032
349 H17 Val(1S) 0.750676137 - 0.031663634
350 H17 Ryd(2S) 0.000960054 - 1.244211610
351 H17 Ryd(3S) 0.000152059 - 1.691127131
352 H17 Ryd(2p) 0.000290193 - 2.803733332
353 H17 Ryd(2p) 0.000169192 - 2.702001808
354 H17 Ryd(2p) 0.000168241 - 1.931539263

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(34.28%)p1.91(65.58%)d0.00(0.14%) 0.978442053 - -0.103178062
2 BD(1)C2(C1) 2s(38.17%)p1.62(61.76%)d0.00(0.07%) 1.019478921 - -0.126372827
3 BD(2)C1(C2) 1s(0.00%)p1.00(99.94%)d0.00(0.06%) 0.954075664 - -0.148238200
4 BD(2)C2(C1) 2s(0.00%)p1.00(99.99%)d0.00(0.01%) 1.048973495 - -0.169774900
5 BD(1)C1(C6) 1s(36.05%)p1.77(63.85%)d0.00(0.11%) 1.001829165 - -0.103150559
6 BD(1)C6(C1) 6s(35.68%)p1.80(64.21%)d0.00(0.11%) 0.987051932 - -0.098704346
7 BD(1)C1(H17) 1s(29.54%)p2.38(70.42%)d0.00(0.04%) 1.237986465 - -0.181685677
8 BD(1)H17(C1) 17s(99.95%)p0.00(0.05%) 0.751038824 - 0.034336722
9 BD(1)C2(C3) 2s(38.18%)p1.62(61.75%)d0.00(0.07%) 1.018681097 - -0.126043956
10 BD(1)C3(C2) 3s(34.34%)p1.91(65.52%)d0.00(0.14%) 0.979129717 - -0.103727936
11 BD(1)C2(N14) 2s(23.51%)p3.25(76.39%)d0.00(0.10%) 0.802962259 - -0.146673874
12 BD(1)N14(C2) 14s(35.68%)p1.80(64.26%)d0.00(0.06%) 1.292534503 - -0.440408164
13 BD(1)C3(C4) 3s(36.01%)p1.77(63.87%)d0.00(0.11%) 1.000957658 - -0.104264094
14 BD(1)C4(C3) 4s(35.65%)p1.80(64.25%)d0.00(0.10%) 0.988459298 - -0.100885833
15 BD(2)C3(C4) 3s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.954904599 - -0.149762858
16 BD(2)C4(C3) 4s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.954841037 - -0.148530981
17 BD(1)C3(H13) 3s(29.51%)p2.39(70.45%)d0.00(0.04%) 1.237475144 - -0.182258424
18 BD(1)H13(C3) 13s(99.95%)p0.00(0.05%) 0.751400831 - 0.032979470
19 BD(1)C4(C5) 4s(35.17%)p1.84(64.72%)d0.00(0.11%) 0.976170175 - -0.094549350
20 BD(1)C5(C4) 5s(35.65%)p1.80(64.26%)d0.00(0.08%) 1.021663732 - -0.120186188
21 BD(1)C4(H12) 4s(29.04%)p2.44(70.92%)d0.00(0.04%) 1.226027522 - -0.175073525
22 BD(1)H12(C4) 12s(99.96%)p0.00(0.04%) 0.764874585 - 0.031267333
23 BD(1)C5(C6) 5s(34.98%)p1.86(64.94%)d0.00(0.08%) 1.021127361 - -0.116657180
24 BD(1)C6(C5) 6s(35.00%)p1.85(64.89%)d0.00(0.12%) 0.973448794 - -0.091741529
25 BD(2)C5(C6) 5s(0.00%)p1.00(99.99%)d0.00(0.01%) 1.022076144 - -0.153173874
26 BD(2)C6(C5) 6s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.943090788 - -0.144850866
27 BD(1)C5(C8) 5s(29.25%)p2.42(70.68%)d0.00(0.07%) 1.055109985 - -0.172208178
28 BD(1)C8(C5) 8s(38.59%)p1.59(61.35%)d0.00(0.05%) 0.987850095 - -0.147489509
29 BD(1)C6(H7) 6s(29.18%)p2.43(70.77%)d0.00(0.05%) 1.231801825 - -0.173615419
30 BD(1)H7(C6) 7s(99.96%)p0.00(0.04%) 0.759391289 - 0.037316993
31 BD(1)C8(O9) 8s(27.18%)p2.68(72.72%)d0.00(0.11%) 0.702785697 - -0.111583580
32 BD(1)O9(C8) 9s(33.34%)p1.99(66.35%)d0.01(0.31%) 1.389543381 - -0.542542342
33 BD(1)C8(O11) 8s(34.08%)p1.93(65.83%)d0.00(0.10%) 0.712205927 - -0.014023319
34 BD(1)O11(C8) 11s(40.92%)p1.43(58.56%)d0.01(0.52%) 1.301643103 - -0.518957285
35 BD(2)C8(O11) 8s(0.00%)p1.00(99.83%)d0.00(0.17%) 0.763064994 - -0.157746751
36 BD(2)O11(C8) 11s(0.00%)p1.00(99.60%)d0.00(0.40%) 1.456596844 - -0.283718231
37 BD(1)O9(H10) 9s(21.56%)p3.62(78.10%)d0.02(0.34%) 1.496229735 - -0.499006151
38 BD(1)H10(O9) 10s(99.96%)p0.00(0.04%) 0.500084298 - 0.075674850
39 BD(1)N14(O15) 14s(32.07%)p2.12(67.84%)d0.00(0.09%) 1.006429874 - -0.350376189
40 BD(1)O15(N14) 15s(24.92%)p3.00(74.66%)d0.02(0.42%) 1.045407616 - -0.363696002
41 BD(2)N14(O15) 14s(0.00%)p1.00(99.79%)d0.00(0.21%) 1.158150872 - -0.335842168
42 BD(2)O15(N14) 15s(0.00%)p1.00(99.70%)d0.00(0.30%) 1.443470352 - -0.300976248
43 BD(1)N14(O16) 14s(32.07%)p2.12(67.84%)d0.00(0.09%) 1.006556084 - -0.350503498
44 BD(1)O16(N14) 16s(24.90%)p3.00(74.68%)d0.02(0.42%) 1.045408572 - -0.363644493
45 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999031642 - -10.071768477
46 CR(1)C2 s(100.00%)p0.00(0.00%) 1.998761751 - -10.125918068
47 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999032464 - -10.072366217
48 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999086410 - -10.072581817
49 CR(1)C5 s(100.00%) 1.998892265 - -10.087201526
50 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999084831 - -10.070122778
51 CR(1)C8 s(100.00%)p0.00(0.00%) 1.999316310 - -10.218514243
52 CR(1)O9 s(100.00%)p0.00(0.00%) 1.999748951 - -18.987518285
53 CR(1)O11 s(100.00%)p0.00(0.00%) 1.999738586 - -18.872136062
54 CR(1)N14 s(100.00%) 1.999447221 - -14.424279768
55 CR(1)O15 s(100.00%)p0.00(0.00%) 1.999792258 - -18.963415607
56 CR(1)O16 s(100.00%)p0.00(0.00%) 1.999792430 - -18.963457228
57 LP(1)O9 s(45.02%)p1.22(54.85%)d0.00(0.13%) 1.978419636 - -0.659922891
58 LP(2)O9 s(0.00%)p1.00(99.77%)d0.00(0.23%) 1.827022277 - -0.368623377
59 LP(1)O11 s(59.04%)p0.69(40.86%)d0.00(0.10%) 1.980059578 - -0.729179711
60 LP(2)O11 s(0.03%)p99.99(99.64%)d11.91(0.33%) 1.851295704 - -0.296761027
61 LP(1)O15 s(74.98%)p0.33(24.99%)d0.00(0.03%) 1.981337856 - -0.824940898
62 LP(2)O15 s(0.11%)p99.99(99.69%)d1.72(0.19%) 1.899323459 - -0.317406283
63 LP(1)O16 s(74.99%)p0.33(24.97%)d0.00(0.03%) 1.981344952 - -0.825033702
64 LP(2)O16 s(0.11%)p99.99(99.69%)d1.70(0.19%) 1.899448148 - -0.317441950
65 LP(3)O16 s(0.00%)p1.00(99.73%)d0.00(0.27%) 1.444932025 - -0.302235181
66 RY*(1)C1 s(0.34%)p99.99(89.62%)d29.32(10.04%) 0.006495250 - 1.251429443
67 RY*(2)C1 s(0.72%)p99.99(95.44%)d5.29(3.83%) 0.003199751 - 1.020282277
68 RY*(3)C1 s(0.00%)p1.00(86.18%)d0.16(13.82%) 0.001537165 - 0.468499293
69 RY*(4)C1 s(48.20%)p0.22(10.44%)d0.86(41.37%) 0.000819052 - 1.858528130
70 RY*(5)C1 s(4.93%)p11.30(55.73%)d7.97(39.33%) 0.000430055 - 2.317723203
71 RY*(6)C1 s(0.00%)p1.00(0.55%)d99.99(99.45%) 0.000390857 - 2.310781336
72 RY*(7)C1 s(14.28%)p4.20(59.96%)d1.80(25.76%) 0.000318312 - 2.036460081
73 RY*(8)C1 s(28.99%)p0.84(24.30%)d1.61(46.71%) 0.000179995 - 1.738006814
74 RY*(9)C1 s(7.09%)p1.18(8.35%)d11.93(84.56%) 0.000156516 - 1.622696463
75 RY*(10)C1 s(38.11%)p0.81(30.96%)d0.81(30.93%) 0.000098226 - 2.987106896
76 RY*(11)C1 s(0.00%)p1.00(6.36%)d14.73(93.64%) 0.000078345 - 1.090910119
77 RY*(12)C1 s(4.79%)p11.14(53.37%)d8.74(41.84%) 0.000070602 - 2.396163112
78 RY*(13)C1 s(0.00%)p1.00(84.16%)d0.19(15.84%) 0.000055506 - 0.927235689
79 RY*(14)C1 s(23.77%)p1.18(28.02%)d2.03(48.21%) 0.000034029 - 1.818438298
80 RY*(15)C1 s(0.00%)p1.00(23.97%)d3.17(76.03%) 0.000020664 - 1.579667671
81 RY*(16)C1 s(14.04%)p1.48(20.85%)d4.64(65.11%) 0.000013897 - 3.005785284
82 RY*(17)C1 s(10.03%)p4.53(45.41%)d4.44(44.57%) 0.000009697 - 3.550436034
83 RY*(18)C1 s(86.27%)p0.03(2.70%)d0.13(11.03%) 0.000003340 - 17.938178295
84 RY*(19)C1 s(0.00%)p1.00(92.09%)d0.09(7.91%) 0.000000379 - 2.669977685
85 RY*(20)C1 s(15.55%)p4.80(74.69%)d0.63(9.76%) 0.000009806 - 3.225723419
86 RY*(21)C1 s(0.00%)p1.00(6.74%)d13.83(93.26%) 0.000000000 - 3.188360202
87 RY*(22)C1 s(3.02%)p0.11(0.32%)d31.97(96.65%) 0.000002569 - 3.422914941
88 RY*(1)C2 s(0.00%)p1.00(99.15%)d0.01(0.85%) 0.007262431 - 1.462814266
89 RY*(2)C2 s(1.03%)p87.05(90.09%)d8.58(8.88%) 0.006762360 - 0.991908125
90 RY*(3)C2 s(75.90%)p0.07(4.98%)d0.25(19.12%) 0.000858648 - 1.294263755
91 RY*(4)C2 s(0.01%)p99.99(40.31%)d99.99(59.68%) 0.000775909 - 2.477790940
92 RY*(5)C2 s(3.36%)p0.91(3.06%)d27.87(93.58%) 0.000691623 - 2.409176519
93 RY*(6)C2 s(0.00%)p1.00(76.35%)d0.31(23.65%) 0.000659762 - 1.046372203
94 RY*(7)C2 s(0.00%)p1.00(2.26%)d43.33(97.74%) 0.000584301 - 2.399802731
95 RY*(8)C2 s(0.00%)p1.00(30.83%)d2.24(69.17%) 0.000460297 - 0.964342448
96 RY*(9)C2 s(0.01%)p99.99(33.86%)d99.99(66.13%) 0.000413264 - 1.628571254
97 RY*(10)C2 s(26.65%)p1.17(31.18%)d1.58(42.17%) 0.000160832 - 3.217022831
98 RY*(11)C2 s(32.70%)p0.20(6.39%)d1.86(60.92%) 0.000127456 - 1.761639570
99 RY*(12)C2 s(0.00%)p1.00(0.05%)d99.99(99.95%) 0.000109412 - 1.974368579
100 RY*(13)C2 s(42.80%)p0.12(5.11%)d1.22(52.09%) 0.000088204 - 2.482959815
101 RY*(14)C2 s(0.11%)p99.99(94.66%)d47.70(5.23%) 0.000071912 - 2.928696908
102 RY*(15)C2 s(4.62%)p16.68(77.03%)d3.97(18.36%) 0.000050627 - 2.476190258
103 RY*(16)C2 s(0.18%)p99.99(31.68%)d99.99(68.13%) 0.000024112 - 2.687841186
104 RY*(17)C2 s(6.52%)p11.61(75.74%)d2.72(17.73%) 0.000006477 - 1.891496947
105 RY*(18)C2 s(0.00%)p1.00(9.78%)d9.23(90.22%) 0.000000050 - 2.834498892
106 RY*(19)C2 s(97.47%)p0.01(1.38%)d0.01(1.16%) 0.000008765 - 19.034878723
107 RY*(20)C2 s(0.00%)p1.00(82.02%)d0.22(17.98%) 0.000000325 - 0.616011282
108 RY*(21)C2 s(0.00%)p1.00(98.73%)d0.01(1.27%) 0.000000016 - 2.626199554
109 RY*(22)C2 s(8.77%)p0.63(5.50%)d9.77(85.73%) 0.000006550 - 3.113837857
110 RY*(1)C3 s(0.41%)p99.99(89.60%)d24.41(9.99%) 0.006579590 - 1.248772694
111 RY*(2)C3 s(0.92%)p99.99(95.47%)d3.94(3.62%) 0.003237445 - 1.023494530
112 RY*(3)C3 s(0.00%)p1.00(85.83%)d0.17(14.17%) 0.001462512 - 0.416883171
113 RY*(4)C3 s(51.00%)p0.18(9.21%)d0.78(39.79%) 0.000850783 - 1.830495991
114 RY*(5)C3 s(4.94%)p11.85(58.59%)d7.38(36.46%) 0.000415475 - 2.173161470
115 RY*(6)C3 s(0.00%)p1.00(1.27%)d78.03(98.73%) 0.000374857 - 2.517621109
116 RY*(7)C3 s(10.74%)p5.66(60.82%)d2.65(28.44%) 0.000325926 - 2.217135670
117 RY*(8)C3 s(33.01%)p0.63(20.81%)d1.40(46.19%) 0.000182804 - 1.699554386
118 RY*(9)C3 s(4.01%)p2.26(9.06%)d21.66(86.93%) 0.000155078 - 1.759997904
119 RY*(10)C3 s(50.05%)p0.37(18.59%)d0.63(31.36%) 0.000097242 - 2.089557394
120 RY*(11)C3 s(0.00%)p1.00(52.99%)d0.89(47.01%) 0.000077981 - 0.980673279
121 RY*(12)C3 s(3.81%)p17.88(68.07%)d7.39(28.12%) 0.000078576 - 2.834055292
122 RY*(13)C3 s(0.00%)p1.00(31.96%)d2.13(68.04%) 0.000068818 - 1.045401821
123 RY*(14)C3 s(16.93%)p1.22(20.64%)d3.69(62.43%) 0.000038055 - 2.344308634
124 RY*(15)C3 s(8.46%)p1.98(16.72%)d8.85(74.82%) 0.000016558 - 2.947873421
125 RY*(16)C3 s(21.76%)p3.17(68.92%)d0.43(9.32%) 0.000015421 - 3.583102342
126 RY*(17)C3 s(6.15%)p8.47(52.11%)d6.78(41.74%) 0.000010366 - 2.037297188
127 RY*(18)C3 s(0.00%)p1.00(28.00%)d2.57(72.00%) 0.000012564 - 1.522831810
128 RY*(19)C3 s(86.66%)p0.13(11.22%)d0.02(2.12%) 0.000001853 - 18.867980563
129 RY*(20)C3 s(0.00%)p1.00(2.51%)d38.89(97.49%) 0.000003142 - 3.051364012
130 RY*(21)C3 s(0.00%)p1.00(97.50%)d0.03(2.50%) 0.000000409 - 2.693185025
131 RY*(22)C3 s(1.30%)p0.25(0.33%)d75.59(98.37%) 0.000003003 - 3.497374809
132 RY*(1)C4 s(0.54%)p99.99(89.95%)d17.59(9.51%) 0.006360547 - 1.287717972
133 RY*(2)C4 s(0.15%)p99.99(97.62%)d15.30(2.24%) 0.002381945 - 1.146236980
134 RY*(3)C4 s(0.00%)p1.00(84.03%)d0.19(15.97%) 0.000924437 - 0.455642113
135 RY*(4)C4 s(33.25%)p0.43(14.35%)d1.58(52.40%) 0.000784909 - 2.038133413
136 RY*(5)C4 s(23.07%)p2.61(60.19%)d0.73(16.75%) 0.000522623 - 1.865282407
137 RY*(6)C4 s(6.60%)p2.89(19.08%)d11.26(74.32%) 0.000375303 - 1.774290451
138 RY*(7)C4 s(0.00%)p1.00(0.74%)d99.99(99.26%) 0.000377360 - 2.558723417
139 RY*(8)C4 s(23.61%)p1.93(45.61%)d1.30(30.77%) 0.000179282 - 2.302256861
140 RY*(9)C4 s(39.29%)p0.47(18.63%)d1.07(42.07%) 0.000147302 - 1.427943767
141 RY*(10)C4 s(0.00%)p1.00(28.89%)d2.46(71.11%) 0.000154534 - 1.073129321
142 RY*(11)C4 s(2.20%)p10.58(23.26%)d33.90(74.54%) 0.000138993 - 1.892426772
143 RY*(12)C4 s(2.28%)p27.15(61.89%)d15.72(35.83%) 0.000059365 - 2.660038972
144 RY*(13)C4 s(39.25%)p0.60(23.69%)d0.94(37.06%) 0.000043309 - 1.890002067
145 RY*(14)C4 s(0.00%)p1.00(20.22%)d3.95(79.78%) 0.000039105 - 1.218944898
146 RY*(15)C4 s(17.02%)p4.76(80.95%)d0.12(2.04%) 0.000009660 - 2.757022325
147 RY*(16)C4 s(3.34%)p8.81(29.46%)d20.10(67.20%) 0.000017216 - 2.953381327
148 RY*(17)C4 s(10.42%)p3.10(32.33%)d5.50(57.25%) 0.000013348 - 2.253418800
149 RY*(18)C4 s(0.00%)p1.00(68.60%)d0.46(31.40%) 0.000016536 - 0.972475162
150 RY*(19)C4 s(97.05%)p0.02(1.90%)d0.01(1.06%) 0.000008387 - 20.557534857
151 RY*(20)C4 s(0.00%)p1.00(92.35%)d0.08(7.65%) 0.000000002 - 2.763558536
152 RY*(21)C4 s(0.00%)p1.00(5.21%)d18.21(94.79%) 0.000000044 - 3.193972151
153 RY*(22)C4 s(2.07%)p0.59(1.21%)d46.65(96.71%) 0.000001516 - 3.409671408
154 RY*(1)C5 s(0.48%)p99.99(94.63%)d10.19(4.89%) 0.007057417 - 1.304458007
155 RY*(2)C5 s(1.30%)p72.17(93.99%)d3.62(4.71%) 0.005886904 - 1.283544967
156 RY*(3)C5 s(21.05%)p0.24(4.95%)d3.51(74.00%) 0.001067761 - 2.323189949
157 RY*(4)C5 s(60.74%)p0.06(3.86%)d0.58(35.40%) 0.000881425 - 1.176648920
158 RY*(5)C5 s(4.24%)p6.95(29.48%)d15.63(66.28%) 0.000707261 - 2.660385611
159 RY*(6)C5 s(0.00%)p1.00(69.10%)d0.45(30.90%) 0.000639266 - 0.818331619
160 RY*(7)C5 s(0.00%)p1.00(9.81%)d9.19(90.19%) 0.000497523 - 2.049630945
161 RY*(8)C5 s(7.43%)p7.73(57.41%)d4.74(35.17%) 0.000404516 - 1.447652767
162 RY*(9)C5 s(0.00%)p1.00(2.89%)d33.60(97.11%) 0.000242778 - 2.062217331
163 RY*(10)C5 s(0.00%)p1.00(8.52%)d10.74(91.48%) 0.000160998 - 2.102929271
164 RY*(11)C5 s(14.83%)p1.84(27.26%)d3.90(57.90%) 0.000156912 - 3.386016085
165 RY*(12)C5 s(17.96%)p0.82(14.67%)d3.75(67.37%) 0.000095069 - 3.048492225
166 RY*(13)C5 s(10.94%)p1.35(14.72%)d6.79(74.33%) 0.000054675 - 2.317993562
167 RY*(14)C5 s(0.69%)p99.99(89.66%)d13.95(9.65%) 0.000053003 - 2.772147525
168 RY*(15)C5 s(49.82%)p0.82(40.70%)d0.19(9.48%) 0.000046394 - 2.020546865
169 RY*(16)C5 s(3.76%)p24.20(90.90%)d1.42(5.34%) 0.000024744 - 1.376469136
170 RY*(17)C5 s(1.27%)p28.73(36.43%)d49.14(62.31%) 0.000031898 - 2.647659278
171 RY*(18)C5 s(0.00%)p1.00(17.39%)d4.75(82.61%) 0.000000083 - 2.244803082
172 RY*(19)C5 s(0.00%)p1.00(98.49%)d0.02(1.51%) 0.000000117 - 2.374056533
173 RY*(20)C5 s(97.10%)p0.01(0.73%)d0.02(2.16%) 0.000002372 - 20.134971017
174 RY*(21)C5 s(0.00%)p1.00(93.82%)d0.07(6.18%) 0.000001543 - 0.767169445
175 RY*(22)C5 s(8.50%)p0.08(0.72%)d10.68(90.78%) 0.000000926 - 3.346330686
176 RY*(1)C6 s(0.68%)p99.99(89.45%)d14.61(9.87%) 0.006613328 - 1.303066372
177 RY*(2)C6 s(0.35%)p99.99(95.19%)d12.59(4.45%) 0.002483091 - 1.045050118
178 RY*(3)C6 s(0.00%)p1.00(77.96%)d0.28(22.04%) 0.000986909 - 0.596928181
179 RY*(4)C6 s(43.82%)p0.27(11.68%)d1.02(44.50%) 0.000882542 - 2.007517983
180 RY*(5)C6 s(18.32%)p1.98(36.20%)d2.48(45.48%) 0.000469650 - 2.701718549
181 RY*(6)C6 s(0.00%)p1.00(0.59%)d99.99(99.41%) 0.000372040 - 2.270988269
182 RY*(7)C6 s(14.45%)p1.40(20.31%)d4.51(65.24%) 0.000286535 - 1.548630312
183 RY*(8)C6 s(13.30%)p5.28(70.17%)d1.24(16.53%) 0.000170660 - 1.238598003
184 RY*(9)C6 s(0.00%)p1.00(45.87%)d1.18(54.13%) 0.000139376 - 1.327207870
185 RY*(10)C6 s(16.45%)p2.41(39.57%)d2.67(43.98%) 0.000148883 - 2.483300401
186 RY*(11)C6 s(25.98%)p0.11(2.86%)d2.74(71.16%) 0.000132148 - 1.727981235
187 RY*(12)C6 s(8.30%)p7.76(64.46%)d3.28(27.24%) 0.000069042 - 2.588842250
188 RY*(13)C6 s(38.81%)p0.98(38.05%)d0.60(23.14%) 0.000050219 - 1.658930000
189 RY*(14)C6 s(0.00%)p1.00(29.34%)d2.41(70.66%) 0.000038147 - 0.968721013
190 RY*(15)C6 s(0.00%)p1.00(49.38%)d1.02(50.62%) 0.000017310 - 1.301453889
191 RY*(16)C6 s(2.69%)p13.38(36.01%)d22.77(61.30%) 0.000011796 - 2.685584618
192 RY*(17)C6 s(11.42%)p3.85(43.92%)d3.91(44.66%) 0.000020960 - 4.313348006
193 RY*(18)C6 s(0.00%)p1.00(90.74%)d0.10(9.26%) 0.000000000 - 2.615438258
194 RY*(19)C6 s(82.40%)p0.07(5.69%)d0.14(11.91%) 0.000008755 - 17.851230648
195 RY*(20)C6 s(0.00%)p1.00(6.16%)d15.22(93.84%) 0.000000047 - 3.160884040
196 RY*(21)C6 s(21.95%)p2.08(45.73%)d1.47(32.32%) 0.000006335 - 3.684511330
197 RY*(22)C6 s(1.21%)p0.69(0.84%)d80.74(97.95%) 0.000001714 - 3.462682244
198 RY*(1)H7 s(97.73%)p0.02(2.27%) 0.000683535 - 1.293136482
199 RY*(2)H7 s(0.00%)p1.00(100.00%) 0.000188794 - 1.907797387
200 RY*(3)H7 s(86.52%)p0.16(13.48%) 0.000175484 - 2.077342688
201 RY*(4)H7 s(4.15%)p23.07(95.85%) 0.000061964 - 2.607502385
202 RY*(5)H7 s(11.64%)p7.59(88.36%) 0.000034443 - 2.515959122
203 RY*(1)C8 s(4.42%)p21.60(95.49%)d0.02(0.08%) 0.017956422 - 1.222278830
204 RY*(2)C8 s(6.01%)p11.90(71.54%)d3.74(22.45%) 0.006387015 - 1.624533338
205 RY*(3)C8 s(34.44%)p0.64(22.00%)d1.27(43.57%) 0.002333479 - 2.056694195
206 RY*(4)C8 s(0.00%)p1.00(5.05%)d18.79(94.95%) 0.002158593 - 2.544165272
207 RY*(5)C8 s(0.00%)p1.00(16.63%)d5.01(83.37%) 0.001037727 - 1.723115168
208 RY*(6)C8 s(3.66%)p7.38(27.03%)d18.93(69.31%) 0.000807054 - 2.596595559
209 RY*(7)C8 s(41.66%)p0.97(40.51%)d0.43(17.83%) 0.000724922 - 1.324146879
210 RY*(8)C8 s(13.76%)p2.55(35.10%)d3.72(51.14%) 0.000254545 - 2.967859464
211 RY*(9)C8 s(13.82%)p4.12(57.00%)d2.11(29.18%) 0.000130217 - 3.266737211
212 RY*(10)C8 s(40.93%)p1.10(45.13%)d0.34(13.95%) 0.000054373 - 2.168200757
213 RY*(11)C8 s(58.75%)p0.14(8.16%)d0.56(33.10%) 0.000036772 - 14.578155099
214 RY*(12)C8 s(0.00%)p1.00(82.86%)d0.21(17.14%) 0.000025195 - 0.840414700
215 RY*(13)C8 s(0.79%)p99.99(91.33%)d9.98(7.88%) 0.000003164 - 1.750874269
216 RY*(14)C8 s(7.84%)p1.31(10.27%)d10.44(81.89%) 0.000011422 - 4.617757419
217 RY*(15)C8 s(5.70%)p11.88(67.73%)d4.66(26.57%) 0.000009275 - 1.759555196
218 RY*(16)C8 s(0.00%)p1.00(0.08%)d99.99(99.92%) 0.000001482 - 2.655294886
219 RY*(17)C8 s(32.00%)p0.18(5.70%)d1.95(62.29%) 0.000003646 - 5.584551725
220 RY*(18)C8 s(34.05%)p0.54(18.34%)d1.40(47.61%) 0.000010176 - 2.890757776
221 RY*(19)C8 s(0.00%)p1.00(97.71%)d0.02(2.29%) 0.000000106 - 2.731107543
222 RY*(20)C8 s(2.32%)p2.05(4.77%)d39.99(92.91%) 0.000002159 - 3.057164129
223 RY*(21)C8 s(0.00%)p1.00(1.19%)d82.99(98.81%) 0.000000114 - 2.905463026
224 RY*(22)C8 s(0.00%)p1.00(96.64%)d0.03(3.36%) 0.000000932 - 0.320764882
225 RY*(1)O9 s(7.46%)p11.81(88.09%)d0.60(4.45%) 0.001863899 - 0.999722351
226 RY*(2)O9 s(0.00%)p1.00(93.03%)d0.07(6.97%) 0.000850197 - 0.790798935
227 RY*(3)O9 s(12.63%)p3.18(40.11%)d3.74(47.26%) 0.000824808 - 1.358616332
228 RY*(4)O9 s(2.56%)p23.33(59.69%)d14.75(37.75%) 0.000234845 - 1.121911917
229 RY*(5)O9 s(0.00%)p1.00(3.94%)d24.35(96.06%) 0.000176975 - 1.490929641
230 RY*(6)O9 s(32.95%)p0.59(19.45%)d1.44(47.59%) 0.000113983 - 1.905047249
231 RY*(7)O9 s(12.54%)p4.93(61.85%)d2.04(25.62%) 0.000064239 - 1.916704949
232 RY*(8)O9 s(0.00%)p1.00(82.95%)d0.21(17.05%) 0.000021025 - 1.028718510
233 RY*(9)O9 s(31.38%)p0.80(25.19%)d1.38(43.43%) 0.000027661 - 3.015230845
234 RY*(10)O9 s(3.69%)p4.48(16.52%)d21.65(79.79%) 0.000011438 - 1.672169461
235 RY*(11)O9 s(1.60%)p55.96(89.35%)d5.67(9.05%) 0.000002678 - 4.261563797
236 RY*(12)O9 s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.000000023 - 4.848053866
237 RY*(13)O9 s(81.56%)p0.09(7.03%)d0.14(11.40%) 0.000004998 - 2.677791685
238 RY*(14)O9 s(0.49%)p5.34(2.59%)d99.99(96.92%) 0.000000852 - 6.596730168
239 RY*(15)O9 s(0.00%)p1.00(14.63%)d5.84(85.37%) 0.000000021 - 1.456904960
240 RY*(16)O9 s(0.00%)p1.00(3.43%)d28.12(96.57%) 0.000000021 - 6.492405780
241 RY*(17)O9 s(12.82%)p5.98(76.71%)d0.82(10.47%) 0.000006523 - 1.363207495
242 RY*(18)O9 s(0.00%)p1.00(2.28%)d42.95(97.72%) 0.000000007 - 6.399246496
243 RY*(19)O9 s(0.06%)p99.99(98.21%)d27.36(1.72%) 0.000003469 - 5.179222200
244 RY*(20)O9 s(0.20%)p76.07(15.28%)d99.99(84.51%) 0.000000957 - 5.411469110
245 RY*(21)O9 s(99.78%)p0.00(0.13%)d0.00(0.09%) 0.000000039 - 49.072366780
246 RY*(22)O9 s(0.36%)p1.32(0.48%)d99.99(99.16%) 0.000000543 - 6.725628138
247 RY*(1)H10 s(90.25%)p0.11(9.75%) 0.001413064 - 1.568582103
248 RY*(2)H10 s(0.00%)p1.00(100.00%) 0.000596735 - 1.860187688
249 RY*(3)H10 s(73.58%)p0.36(26.42%) 0.000510645 - 1.441204660
250 RY*(4)H10 s(29.31%)p2.41(70.69%) 0.000263165 - 2.120361423
251 RY*(5)H10 s(6.90%)p13.50(93.10%) 0.000015495 - 2.606420904
252 RY*(1)O11 s(15.75%)p5.13(80.84%)d0.22(3.40%) 0.003409815 - 1.094423496
253 RY*(2)O11 s(0.00%)p1.00(88.40%)d0.13(11.60%) 0.000541231 - 1.168259880
254 RY*(3)O11 s(54.71%)p0.32(17.32%)d0.51(27.97%) 0.000326022 - 1.297950424
255 RY*(4)O11 s(0.00%)p1.00(9.00%)d10.11(91.00%) 0.000216980 - 1.507552024
256 RY*(5)O11 s(21.01%)p1.07(22.44%)d2.69(56.55%) 0.000179288 - 1.923064592
257 RY*(6)O11 s(20.44%)p3.75(76.62%)d0.14(2.94%) 0.000162842 - 0.885098718
258 RY*(7)O11 s(14.33%)p3.07(44.03%)d2.90(41.63%) 0.000149088 - 2.249733760
259 RY*(8)O11 s(8.73%)p5.57(48.61%)d4.89(42.67%) 0.000078318 - 1.578065110
260 RY*(9)O11 s(4.75%)p11.74(55.71%)d8.33(39.54%) 0.000041404 - 2.223883709
261 RY*(10)O11 s(0.00%)p1.00(89.36%)d0.12(10.64%) 0.000023314 - 1.043561056
262 RY*(11)O11 s(56.01%)p0.57(32.16%)d0.21(11.83%) 0.000004220 - 1.126940667
263 RY*(12)O11 s(1.19%)p46.60(55.33%)d36.62(43.48%) 0.000012603 - 2.024703864
264 RY*(13)O11 s(99.90%)p0.00(0.08%)d0.00(0.02%) 0.000000028 - 49.509432523
265 RY*(14)O11 s(0.61%)p1.69(1.03%)d99.99(98.36%) 0.000000994 - 6.692393979
266 RY*(15)O11 s(0.00%)p1.00(3.49%)d27.64(96.51%) 0.000000135 - 1.537173534
267 RY*(16)O11 s(0.00%)p1.00(6.76%)d13.79(93.24%) 0.000000109 - 6.365756246
268 RY*(17)O11 s(0.06%)p99.99(97.20%)d45.46(2.74%) 0.000001266 - 5.018814801
269 RY*(18)O11 s(0.00%)p1.00(3.44%)d28.09(96.56%) 0.000000023 - 6.439205850
270 RY*(19)O11 s(1.09%)p60.26(65.57%)d30.63(33.34%) 0.000002816 - 3.933892026
271 RY*(20)O11 s(1.32%)p1.61(2.12%)d73.01(96.55%) 0.000001524 - 6.447040491
272 RY*(21)O11 s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.000000027 - 4.950516808
273 RY*(22)O11 s(0.10%)p18.17(1.86%)d99.99(98.04%) 0.000000095 - 6.684970929
274 RY*(1)H12 s(98.93%)p0.01(1.07%) 0.000566576 - 1.316317069
275 RY*(2)H12 s(90.11%)p0.11(9.89%) 0.000189359 - 1.996022879
276 RY*(3)H12 s(0.00%)p1.00(100.00%) 0.000195261 - 1.904188192
277 RY*(4)H12 s(1.73%)p56.77(98.27%) 0.000058980 - 2.626133017
278 RY*(5)H12 s(9.27%)p9.78(90.73%) 0.000035778 - 2.561225661
279 RY*(1)H13 s(99.39%)p0.01(0.61%) 0.000971210 - 1.279221302
280 RY*(2)H13 s(87.56%)p0.14(12.44%) 0.000169777 - 1.974774538
281 RY*(3)H13 s(0.00%)p1.00(100.00%) 0.000168632 - 1.930160524
282 RY*(4)H13 s(1.17%)p84.78(98.83%) 0.000035847 - 2.634655139
283 RY*(5)H13 s(11.92%)p7.39(88.08%) 0.000036922 - 2.548585760
284 RY*(1)N14 s(0.00%)p1.00(98.31%)d0.02(1.69%) 0.017062371 - 1.133108168
285 RY*(2)N14 s(6.70%)p9.07(60.84%)d4.84(32.46%) 0.009545140 - 1.246614807
286 RY*(3)N14 s(0.00%)p1.00(0.27%)d99.99(99.73%) 0.006803415 - 1.807517760
287 RY*(4)N14 s(21.57%)p1.60(34.46%)d2.04(43.98%) 0.003529095 - 1.764764183
288 RY*(5)N14 s(0.00%)p1.00(2.44%)d39.98(97.56%) 0.003190086 - 2.387603803
289 RY*(6)N14 s(0.00%)p1.00(35.56%)d1.81(64.44%) 0.001311265 - 1.220327014
290 RY*(7)N14 s(17.59%)p0.74(12.94%)d3.95(69.46%) 0.000481071 - 1.783613725
291 RY*(8)N14 s(61.99%)p0.25(15.71%)d0.36(22.30%) 0.000166063 - 1.618543764
292 RY*(9)N14 s(0.08%)p99.99(13.30%)d99.99(86.62%) 0.000145770 - 4.838079264
293 RY*(10)N14 s(0.01%)p1.00(90.50%)d0.10(9.49%) 0.000093923 - 1.565892835
294 RY*(11)N14 s(67.68%)p0.28(18.70%)d0.20(13.63%) 0.000033496 - 2.130203076
295 RY*(12)N14 s(6.24%)p11.39(71.05%)d3.64(22.71%) 0.000036903 - 2.186870714
296 RY*(13)N14 s(0.00%)p1.00(64.37%)d0.55(35.63%) 0.000031457 - 0.936760943
297 RY*(14)N14 s(11.74%)p6.65(78.08%)d0.87(10.17%) 0.000010679 - 2.605811843
298 RY*(15)N14 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000225 - 0.614490129
299 RY*(16)N14 s(0.00%)p1.00(0.02%)d99.99(99.98%) 0.000008078 - 4.474741800
300 RY*(17)N14 s(0.00%)p1.00(99.98%)d0.00(0.02%) 0.000000019 - 3.719146794
301 RY*(18)N14 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000029 - 4.534445999
302 RY*(19)N14 s(98.21%)p0.00(0.16%)d0.02(1.62%) 0.000000135 - 34.425807853
303 RY*(20)N14 s(4.71%)p1.33(6.24%)d18.90(89.05%) 0.000006116 - 4.782350592
304 RY*(21)N14 s(0.00%)p1.00(95.53%)d0.05(4.47%) 0.000002028 - 3.849064677
305 RY*(22)N14 s(3.66%)p0.49(1.80%)d25.85(94.55%) 0.000000347 - 4.708346144
306 RY*(1)O15 s(11.67%)p7.34(85.70%)d0.23(2.63%) 0.003183097 - 0.817978056
307 RY*(2)O15 s(0.00%)p1.00(95.46%)d0.05(4.54%) 0.001934715 - 0.838047444
308 RY*(3)O15 s(35.39%)p1.30(46.09%)d0.52(18.52%) 0.000679075 - 1.028703694
309 RY*(4)O15 s(54.28%)p0.50(26.89%)d0.35(18.83%) 0.000200656 - 2.045521666
310 RY*(5)O15 s(7.74%)p6.67(51.60%)d5.25(40.66%) 0.000151448 - 1.368875759
311 RY*(6)O15 s(7.49%)p8.45(63.30%)d3.90(29.20%) 0.000110432 - 1.347505179
312 RY*(7)O15 s(0.00%)p1.00(3.13%)d30.93(96.87%) 0.000090267 - 1.535313169
313 RY*(8)O15 s(14.67%)p2.32(34.00%)d3.50(51.33%) 0.000053406 - 2.940996226
314 RY*(9)O15 s(0.00%)p1.00(93.98%)d0.06(6.02%) 0.000021888 - 0.900655795
315 RY*(10)O15 s(13.90%)p5.62(78.10%)d0.57(7.99%) 0.000011412 - 4.916495422
316 RY*(11)O15 s(19.58%)p0.39(7.69%)d3.72(72.73%) 0.000012063 - 1.690227593
317 RY*(12)O15 s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.000000021 - 4.935062368
318 RY*(13)O15 s(7.27%)p10.67(77.54%)d2.09(15.19%) 0.000009561 - 1.146426318
319 RY*(14)O15 s(4.39%)p0.77(3.38%)d20.99(92.23%) 0.000002174 - 6.452134292
320 RY*(15)O15 s(0.00%)p1.00(2.92%)d33.25(97.08%) 0.000000005 - 1.875130232
321 RY*(16)O15 s(0.00%)p1.00(3.70%)d26.01(96.30%) 0.000000004 - 6.568132048
322 RY*(17)O15 s(1.62%)p60.15(97.34%)d0.64(1.04%) 0.000002239 - 5.150899313
323 RY*(18)O15 s(0.00%)p1.00(1.15%)d85.93(98.85%) 0.000000011 - 6.613088059
324 RY*(19)O15 s(19.25%)p1.36(26.13%)d2.84(54.62%) 0.000006751 - 1.639004002
325 RY*(20)O15 s(2.84%)p0.68(1.92%)d33.59(95.25%) 0.000000201 - 6.660180890
326 RY*(21)O15 s(99.85%)p0.00(0.13%)d0.00(0.02%) 0.000000019 - 49.353698292
327 RY*(22)O15 s(0.04%)p20.97(0.85%)d99.99(99.11%) 0.000000131 - 6.697242538
328 RY*(1)O16 s(11.69%)p7.33(85.68%)d0.22(2.63%) 0.003177779 - 0.817342509
329 RY*(2)O16 s(0.00%)p1.00(95.43%)d0.05(4.57%) 0.001609016 - 0.837503718
330 RY*(3)O16 s(35.17%)p1.31(46.23%)d0.53(18.60%) 0.000679579 - 1.028567505
331 RY*(4)O16 s(53.89%)p0.51(27.68%)d0.34(18.43%) 0.000200392 - 2.037462957
332 RY*(5)O16 s(7.50%)p6.89(51.71%)d5.44(40.79%) 0.000151879 - 1.370870661
333 RY*(6)O16 s(7.77%)p8.07(62.69%)d3.80(29.54%) 0.000108514 - 1.352874200
334 RY*(7)O16 s(0.00%)p1.00(3.51%)d27.46(96.49%) 0.000091146 - 1.532258371
335 RY*(8)O16 s(14.82%)p2.29(33.91%)d3.46(51.27%) 0.000052939 - 2.946771563
336 RY*(9)O16 s(0.00%)p1.00(93.65%)d0.07(6.35%) 0.000021884 - 0.905658422
337 RY*(10)O16 s(6.80%)p11.21(76.21%)d2.50(16.99%) 0.000010044 - 1.144189971
338 RY*(11)O16 s(12.47%)p6.31(78.69%)d0.71(8.84%) 0.000011522 - 4.934793780
339 RY*(12)O16 s(23.84%)p0.34(8.00%)d2.86(68.16%) 0.000011990 - 1.648820103
340 RY*(13)O16 s(1.77%)p54.94(97.22%)d0.57(1.01%) 0.000002162 - 5.154075587
341 RY*(14)O16 s(2.97%)p1.05(3.11%)d31.61(93.92%) 0.000002295 - 6.509470380
342 RY*(15)O16 s(0.00%)p1.00(2.85%)d34.06(97.15%) 0.000000007 - 1.872853712
343 RY*(16)O16 s(0.00%)p1.00(3.60%)d26.74(96.40%) 0.000000004 - 6.572312900
344 RY*(17)O16 s(99.85%)p0.00(0.13%)d0.00(0.02%) 0.000000018 - 49.390345566
345 RY*(18)O16 s(0.00%)p1.00(1.26%)d78.46(98.74%) 0.000000013 - 6.608195638
346 RY*(19)O16 s(17.89%)p1.50(26.77%)d3.09(55.34%) 0.000006645 - 1.609023419
347 RY*(20)O16 s(3.53%)p0.48(1.69%)d26.86(94.78%) 0.000000234 - 6.612158394
348 RY*(21)O16 s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.000000022 - 4.937450710
349 RY*(22)O16 s(0.05%)p20.40(0.93%)d99.99(99.03%) 0.000000118 - 6.702481916
350 RY*(1)H17 s(99.42%)p0.01(0.58%) 0.000966875 - 1.280641604
351 RY*(2)H17 s(87.64%)p0.14(12.36%) 0.000168884 - 1.972679352
352 RY*(3)H17 s(0.00%)p1.00(100.00%) 0.000168241 - 1.931539263
353 RY*(4)H17 s(1.08%)p91.80(98.92%) 0.000035672 - 2.631499037
354 RY*(5)H17 s(11.91%)p7.40(88.09%) 0.000037379 - 2.553580801

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1, 2 1.975218023 - -0.754182333
2 BD(2)C1-C2 3, 4 1.632588789 - -0.302656790
3 BD(1)C1-C6 5, 6 1.974646185 - -0.742327552
4 BD(1)C1-H17 7, 8 1.975166977 - -0.553132113
5 BD(1)C2-C3 9, 10 1.975242886 - -0.755172741
6 BD(1)C2-N14 11, 12 1.987991094 - -0.827078167
7 BD(1)C3-C4 13, 14 1.974490377 - -0.742557770
8 BD(2)C3-C4 15, 16 1.628996280 - -0.291497001
9 BD(1)C3-H13 17, 18 1.975084306 - -0.553821387
10 BD(1)C4-C5 19, 20 1.975392334 - -0.740055935
11 BD(1)C4-H12 21, 22 1.977775679 - -0.551942004
12 BD(1)C5-C6 23, 24 1.973405724 - -0.735393792
13 BD(2)C5-C6 25, 26 1.613789182 - -0.290243009
14 BD(1)C5-C8 27, 28 1.974701251 - -0.700114416
15 BD(1)C6-H7 29, 30 1.977397714 - -0.547155101
16 BD(1)C8-O9 31, 32 1.995174982 - -0.961974172
17 BD(1)C8-O11 33, 34 1.995282927 - -1.118687885
18 BD(2)C8-O11 35, 36 1.982250463 - -0.415795224
19 BD(1)O9-H10 37, 38 1.986895620 - -0.781711150
20 BD(1)N14-O15 39, 40 1.995721122 - -1.113953534
21 BD(2)N14-O15 41, 42 1.985617159 - -0.476877527
22 BD(1)N14-O16 43, 44 1.995718195 - -1.113509402
23 CR(1)C1 45 1.999031642 - -10.071768477
24 CR(1)C2 46 1.998761751 - -10.125918068
25 CR(1)C3 47 1.999032464 - -10.072366217
26 CR(1)C4 48 1.999086410 - -10.072581817
27 CR(1)C5 49 1.998892265 - -10.087201526
28 CR(1)C6 50 1.999084831 - -10.070122778
29 CR(1)C8 51 1.999316310 - -10.218514243
30 CR(1)O9 52 1.999748951 - -18.987518285
31 CR(1)O11 53 1.999738586 - -18.872136062
32 CR(1)N14 54 1.999447221 - -14.424279768
33 CR(1)O15 55 1.999792256 - -18.963415597
34 CR(1)O16 56 1.999792430 - -18.963457228
35 LP(1)O9 57 1.978419636 - -0.659922891
36 LP(2)O9 58 1.827022277 - -0.368623377
37 LP(1)O11 59 1.980059578 - -0.729179711
38 LP(2)O11 60 1.851295704 - -0.296761027
39 LP(1)O15 61 1.981337854 - -0.824940897
40 LP(2)O15 62 1.899323459 - -0.317406283
41 LP(1)O16 63 1.981344952 - -0.825033702
42 LP(2)O16 64 1.899448148 - -0.317441950
43 LP(3)O16 65 1.444932025 - -0.302235181
44 RY*(1)C1 66 0.006495250 - 1.251429443
45 RY*(2)C1 67 0.003199751 - 1.020282277
46 RY*(3)C1 68 0.001537165 - 0.468499293
47 RY*(4)C1 69 0.000819052 - 1.858528130
48 RY*(5)C1 70 0.000430055 - 2.317723203
49 RY*(6)C1 71 0.000390857 - 2.310781336
50 RY*(7)C1 72 0.000318312 - 2.036460081
51 RY*(8)C1 73 0.000179995 - 1.738006814
52 RY*(9)C1 74 0.000156516 - 1.622696463
53 RY*(10)C1 75 0.000098226 - 2.987106896
54 RY*(11)C1 76 0.000078345 - 1.090910119
55 RY*(12)C1 77 0.000070602 - 2.396163112
56 RY*(13)C1 78 0.000055506 - 0.927235689
57 RY*(14)C1 79 0.000034029 - 1.818438298
58 RY*(15)C1 80 0.000020664 - 1.579667671
59 RY*(16)C1 81 0.000013897 - 3.005785284
60 RY*(17)C1 82 0.000009697 - 3.550436034
61 RY*(18)C1 83 0.000003340 - 17.938178295
62 RY*(19)C1 84 0.000000379 - 2.669977685
63 RY*(20)C1 85 0.000009806 - 3.225723419
64 RY*(21)C1 86 0.000000000 - 3.188360202
65 RY*(22)C1 87 0.000002569 - 3.422914941
66 RY*(1)C2 88 0.007262431 - 1.462814266
67 RY*(2)C2 89 0.006762360 - 0.991908125
68 RY*(3)C2 90 0.000858648 - 1.294263755
69 RY*(4)C2 91 0.000775909 - 2.477790940
70 RY*(5)C2 92 0.000691623 - 2.409176519
71 RY*(6)C2 93 0.000659762 - 1.046372203
72 RY*(7)C2 94 0.000584301 - 2.399802731
73 RY*(8)C2 95 0.000460297 - 0.964342448
74 RY*(9)C2 96 0.000413264 - 1.628571254
75 RY*(10)C2 97 0.000160832 - 3.217022831
76 RY*(11)C2 98 0.000127456 - 1.761639570
77 RY*(12)C2 99 0.000109412 - 1.974368579
78 RY*(13)C2 100 0.000088204 - 2.482959815
79 RY*(14)C2 101 0.000071912 - 2.928696908
80 RY*(15)C2 102 0.000050627 - 2.476190258
81 RY*(16)C2 103 0.000024112 - 2.687841186
82 RY*(17)C2 104 0.000006477 - 1.891496947
83 RY*(18)C2 105 0.000000050 - 2.834498892
84 RY*(19)C2 106 0.000008765 - 19.034878723
85 RY*(20)C2 107 0.000000325 - 0.616011282
86 RY*(21)C2 108 0.000000016 - 2.626199554
87 RY*(22)C2 109 0.000006550 - 3.113837857
88 RY*(1)C3 110 0.006579590 - 1.248772694
89 RY*(2)C3 111 0.003237445 - 1.023494530
90 RY*(3)C3 112 0.001462512 - 0.416883171
91 RY*(4)C3 113 0.000850783 - 1.830495991
92 RY*(5)C3 114 0.000415475 - 2.173161470
93 RY*(6)C3 115 0.000374857 - 2.517621109
94 RY*(7)C3 116 0.000325926 - 2.217135670
95 RY*(8)C3 117 0.000182804 - 1.699554386
96 RY*(9)C3 118 0.000155078 - 1.759997904
97 RY*(10)C3 119 0.000097242 - 2.089557394
98 RY*(11)C3 120 0.000077981 - 0.980673279
99 RY*(12)C3 121 0.000078576 - 2.834055292
100 RY*(13)C3 122 0.000068818 - 1.045401821
101 RY*(14)C3 123 0.000038055 - 2.344308634
102 RY*(15)C3 124 0.000016558 - 2.947873421
103 RY*(16)C3 125 0.000015421 - 3.583102342
104 RY*(17)C3 126 0.000010366 - 2.037297188
105 RY*(18)C3 127 0.000012564 - 1.522831810
106 RY*(19)C3 128 0.000001853 - 18.867980563
107 RY*(20)C3 129 0.000003142 - 3.051364012
108 RY*(21)C3 130 0.000000409 - 2.693185025
109 RY*(22)C3 131 0.000003003 - 3.497374809
110 RY*(1)C4 132 0.006360547 - 1.287717972
111 RY*(2)C4 133 0.002381945 - 1.146236980
112 RY*(3)C4 134 0.000924437 - 0.455642113
113 RY*(4)C4 135 0.000784909 - 2.038133413
114 RY*(5)C4 136 0.000522623 - 1.865282407
115 RY*(6)C4 137 0.000375303 - 1.774290451
116 RY*(7)C4 138 0.000377360 - 2.558723417
117 RY*(8)C4 139 0.000179282 - 2.302256861
118 RY*(9)C4 140 0.000147302 - 1.427943767
119 RY*(10)C4 141 0.000154534 - 1.073129321
120 RY*(11)C4 142 0.000138993 - 1.892426772
121 RY*(12)C4 143 0.000059365 - 2.660038972
122 RY*(13)C4 144 0.000043309 - 1.890002067
123 RY*(14)C4 145 0.000039105 - 1.218944898
124 RY*(15)C4 146 0.000009660 - 2.757022325
125 RY*(16)C4 147 0.000017216 - 2.953381327
126 RY*(17)C4 148 0.000013348 - 2.253418800
127 RY*(18)C4 149 0.000016536 - 0.972475162
128 RY*(19)C4 150 0.000008387 - 20.557534857
129 RY*(20)C4 151 0.000000002 - 2.763558536
130 RY*(21)C4 152 0.000000044 - 3.193972151
131 RY*(22)C4 153 0.000001516 - 3.409671408
132 RY*(1)C5 154 0.007057417 - 1.304458007
133 RY*(2)C5 155 0.005886904 - 1.283544967
134 RY*(3)C5 156 0.001067761 - 2.323189949
135 RY*(4)C5 157 0.000881425 - 1.176648920
136 RY*(5)C5 158 0.000707261 - 2.660385611
137 RY*(6)C5 159 0.000639266 - 0.818331619
138 RY*(7)C5 160 0.000497523 - 2.049630945
139 RY*(8)C5 161 0.000404516 - 1.447652767
140 RY*(9)C5 162 0.000242778 - 2.062217331
141 RY*(10)C5 163 0.000160998 - 2.102929271
142 RY*(11)C5 164 0.000156912 - 3.386016085
143 RY*(12)C5 165 0.000095069 - 3.048492225
144 RY*(13)C5 166 0.000054675 - 2.317993562
145 RY*(14)C5 167 0.000053003 - 2.772147525
146 RY*(15)C5 168 0.000046394 - 2.020546865
147 RY*(16)C5 169 0.000024744 - 1.376469136
148 RY*(17)C5 170 0.000031898 - 2.647659278
149 RY*(18)C5 171 0.000000083 - 2.244803082
150 RY*(19)C5 172 0.000000117 - 2.374056533
151 RY*(20)C5 173 0.000002372 - 20.134971017
152 RY*(21)C5 174 0.000001543 - 0.767169445
153 RY*(22)C5 175 0.000000926 - 3.346330686
154 RY*(1)C6 176 0.006613328 - 1.303066372
155 RY*(2)C6 177 0.002483091 - 1.045050118
156 RY*(3)C6 178 0.000986909 - 0.596928181
157 RY*(4)C6 179 0.000882542 - 2.007517983
158 RY*(5)C6 180 0.000469650 - 2.701718549
159 RY*(6)C6 181 0.000372040 - 2.270988269
160 RY*(7)C6 182 0.000286535 - 1.548630312
161 RY*(8)C6 183 0.000170660 - 1.238598003
162 RY*(9)C6 184 0.000139376 - 1.327207870
163 RY*(10)C6 185 0.000148883 - 2.483300401
164 RY*(11)C6 186 0.000132148 - 1.727981235
165 RY*(12)C6 187 0.000069042 - 2.588842250
166 RY*(13)C6 188 0.000050219 - 1.658930000
167 RY*(14)C6 189 0.000038147 - 0.968721013
168 RY*(15)C6 190 0.000017310 - 1.301453889
169 RY*(16)C6 191 0.000011796 - 2.685584618
170 RY*(17)C6 192 0.000020960 - 4.313348006
171 RY*(18)C6 193 0.000000000 - 2.615438258
172 RY*(19)C6 194 0.000008755 - 17.851230648
173 RY*(20)C6 195 0.000000047 - 3.160884040
174 RY*(21)C6 196 0.000006335 - 3.684511330
175 RY*(22)C6 197 0.000001714 - 3.462682244
176 RY*(1)H7 198 0.000683535 - 1.293136482
177 RY*(2)H7 199 0.000188794 - 1.907797387
178 RY*(3)H7 200 0.000175484 - 2.077342688
179 RY*(4)H7 201 0.000061964 - 2.607502385
180 RY*(5)H7 202 0.000034443 - 2.515959122
181 RY*(1)C8 203 0.017956422 - 1.222278830
182 RY*(2)C8 204 0.006387015 - 1.624533338
183 RY*(3)C8 205 0.002333479 - 2.056694195
184 RY*(4)C8 206 0.002158593 - 2.544165272
185 RY*(5)C8 207 0.001037727 - 1.723115168
186 RY*(6)C8 208 0.000807054 - 2.596595559
187 RY*(7)C8 209 0.000724922 - 1.324146879
188 RY*(8)C8 210 0.000254545 - 2.967859464
189 RY*(9)C8 211 0.000130217 - 3.266737211
190 RY*(10)C8 212 0.000054373 - 2.168200757
191 RY*(11)C8 213 0.000036772 - 14.578155099
192 RY*(12)C8 214 0.000025195 - 0.840414700
193 RY*(13)C8 215 0.000003164 - 1.750874269
194 RY*(14)C8 216 0.000011422 - 4.617757419
195 RY*(15)C8 217 0.000009275 - 1.759555196
196 RY*(16)C8 218 0.000001482 - 2.655294886
197 RY*(17)C8 219 0.000003646 - 5.584551725
198 RY*(18)C8 220 0.000010176 - 2.890757776
199 RY*(19)C8 221 0.000000106 - 2.731107543
200 RY*(20)C8 222 0.000002159 - 3.057164129
201 RY*(21)C8 223 0.000000114 - 2.905463026
202 RY*(22)C8 224 0.000000932 - 0.320764882
203 RY*(1)O9 225 0.001863899 - 0.999722351
204 RY*(2)O9 226 0.000850197 - 0.790798935
205 RY*(3)O9 227 0.000824808 - 1.358616332
206 RY*(4)O9 228 0.000234845 - 1.121911917
207 RY*(5)O9 229 0.000176975 - 1.490929641
208 RY*(6)O9 230 0.000113983 - 1.905047249
209 RY*(7)O9 231 0.000064239 - 1.916704949
210 RY*(8)O9 232 0.000021025 - 1.028718510
211 RY*(9)O9 233 0.000027661 - 3.015230845
212 RY*(10)O9 234 0.000011438 - 1.672169461
213 RY*(11)O9 235 0.000002678 - 4.261563797
214 RY*(12)O9 236 0.000000023 - 4.848053866
215 RY*(13)O9 237 0.000004998 - 2.677791685
216 RY*(14)O9 238 0.000000852 - 6.596730168
217 RY*(15)O9 239 0.000000021 - 1.456904960
218 RY*(16)O9 240 0.000000021 - 6.492405780
219 RY*(17)O9 241 0.000006523 - 1.363207495
220 RY*(18)O9 242 0.000000007 - 6.399246496
221 RY*(19)O9 243 0.000003469 - 5.179222200
222 RY*(20)O9 244 0.000000957 - 5.411469110
223 RY*(21)O9 245 0.000000039 - 49.072366780
224 RY*(22)O9 246 0.000000543 - 6.725628138
225 RY*(1)H10 247 0.001413064 - 1.568582103
226 RY*(2)H10 248 0.000596735 - 1.860187688
227 RY*(3)H10 249 0.000510645 - 1.441204660
228 RY*(4)H10 250 0.000263165 - 2.120361423
229 RY*(5)H10 251 0.000015495 - 2.606420904
230 RY*(1)O11 252 0.003409815 - 1.094423496
231 RY*(2)O11 253 0.000541231 - 1.168259880
232 RY*(3)O11 254 0.000326022 - 1.297950424
233 RY*(4)O11 255 0.000216980 - 1.507552024
234 RY*(5)O11 256 0.000179288 - 1.923064592
235 RY*(6)O11 257 0.000162842 - 0.885098718
236 RY*(7)O11 258 0.000149088 - 2.249733760
237 RY*(8)O11 259 0.000078318 - 1.578065110
238 RY*(9)O11 260 0.000041404 - 2.223883709
239 RY*(10)O11 261 0.000023314 - 1.043561056
240 RY*(11)O11 262 0.000004220 - 1.126940667
241 RY*(12)O11 263 0.000012603 - 2.024703864
242 RY*(13)O11 264 0.000000028 - 49.509432523
243 RY*(14)O11 265 0.000000994 - 6.692393979
244 RY*(15)O11 266 0.000000135 - 1.537173534
245 RY*(16)O11 267 0.000000109 - 6.365756246
246 RY*(17)O11 268 0.000001266 - 5.018814801
247 RY*(18)O11 269 0.000000023 - 6.439205850
248 RY*(19)O11 270 0.000002816 - 3.933892026
249 RY*(20)O11 271 0.000001524 - 6.447040491
250 RY*(21)O11 272 0.000000027 - 4.950516808
251 RY*(22)O11 273 0.000000095 - 6.684970929
252 RY*(1)H12 274 0.000566576 - 1.316317069
253 RY*(2)H12 275 0.000189359 - 1.996022879
254 RY*(3)H12 276 0.000195261 - 1.904188192
255 RY*(4)H12 277 0.000058980 - 2.626133017
256 RY*(5)H12 278 0.000035778 - 2.561225661
257 RY*(1)H13 279 0.000971210 - 1.279221302
258 RY*(2)H13 280 0.000169777 - 1.974774538
259 RY*(3)H13 281 0.000168632 - 1.930160524
260 RY*(4)H13 282 0.000035847 - 2.634655139
261 RY*(5)H13 283 0.000036922 - 2.548585760
262 RY*(1)N14 284 0.017062371 - 1.133108168
263 RY*(2)N14 285 0.009545140 - 1.246614807
264 RY*(3)N14 286 0.006803415 - 1.807517760
265 RY*(4)N14 287 0.003529095 - 1.764764183
266 RY*(5)N14 288 0.003190086 - 2.387603803
267 RY*(6)N14 289 0.001311265 - 1.220327014
268 RY*(7)N14 290 0.000481071 - 1.783613725
269 RY*(8)N14 291 0.000166063 - 1.618543764
270 RY*(9)N14 292 0.000145770 - 4.838079264
271 RY*(10)N14 293 0.000093923 - 1.565892835
272 RY*(11)N14 294 0.000033496 - 2.130203076
273 RY*(12)N14 295 0.000036903 - 2.186870714
274 RY*(13)N14 296 0.000031457 - 0.936760943
275 RY*(14)N14 297 0.000010679 - 2.605811843
276 RY*(15)N14 298 0.000000225 - 0.614490129
277 RY*(16)N14 299 0.000008078 - 4.474741800
278 RY*(17)N14 300 0.000000019 - 3.719146794
279 RY*(18)N14 301 0.000000029 - 4.534445999
280 RY*(19)N14 302 0.000000135 - 34.425807853
281 RY*(20)N14 303 0.000006116 - 4.782350592
282 RY*(21)N14 304 0.000002028 - 3.849064677
283 RY*(22)N14 305 0.000000347 - 4.708346144
284 RY*(1)O15 306 0.003183097 - 0.817978056
285 RY*(2)O15 307 0.001934715 - 0.838047444
286 RY*(3)O15 308 0.000679075 - 1.028703694
287 RY*(4)O15 309 0.000200656 - 2.045521666
288 RY*(5)O15 310 0.000151448 - 1.368875759
289 RY*(6)O15 311 0.000110432 - 1.347505179
290 RY*(7)O15 312 0.000090267 - 1.535313169
291 RY*(8)O15 313 0.000053406 - 2.940996226
292 RY*(9)O15 314 0.000021888 - 0.900655795
293 RY*(10)O15 315 0.000011412 - 4.916495422
294 RY*(11)O15 316 0.000012063 - 1.690227593
295 RY*(12)O15 317 0.000000021 - 4.935062368
296 RY*(13)O15 318 0.000009561 - 1.146426318
297 RY*(14)O15 319 0.000002174 - 6.452134292
298 RY*(15)O15 320 0.000000005 - 1.875130232
299 RY*(16)O15 321 0.000000004 - 6.568132048
300 RY*(17)O15 322 0.000002239 - 5.150899313
301 RY*(18)O15 323 0.000000011 - 6.613088059
302 RY*(19)O15 324 0.000006751 - 1.639004002
303 RY*(20)O15 325 0.000000201 - 6.660180890
304 RY*(21)O15 326 0.000000019 - 49.353698292
305 RY*(22)O15 327 0.000000131 - 6.697242538
306 RY*(1)O16 328 0.003177779 - 0.817342509
307 RY*(2)O16 329 0.001609016 - 0.837503718
308 RY*(3)O16 330 0.000679579 - 1.028567505
309 RY*(4)O16 331 0.000200392 - 2.037462957
310 RY*(5)O16 332 0.000151879 - 1.370870661
311 RY*(6)O16 333 0.000108514 - 1.352874200
312 RY*(7)O16 334 0.000091146 - 1.532258371
313 RY*(8)O16 335 0.000052939 - 2.946771563
314 RY*(9)O16 336 0.000021884 - 0.905658422
315 RY*(10)O16 337 0.000010044 - 1.144189971
316 RY*(11)O16 338 0.000011522 - 4.934793780
317 RY*(12)O16 339 0.000011990 - 1.648820103
318 RY*(13)O16 340 0.000002162 - 5.154075587
319 RY*(14)O16 341 0.000002295 - 6.509470380
320 RY*(15)O16 342 0.000000007 - 1.872853712
321 RY*(16)O16 343 0.000000004 - 6.572312900
322 RY*(17)O16 344 0.000000018 - 49.390345566
323 RY*(18)O16 345 0.000000013 - 6.608195638
324 RY*(19)O16 346 0.000006645 - 1.609023419
325 RY*(20)O16 347 0.000000234 - 6.612158394
326 RY*(21)O16 348 0.000000022 - 4.937450710
327 RY*(22)O16 349 0.000000118 - 6.702481916
328 RY*(1)H17 350 0.000966875 - 1.280641604
329 RY*(2)H17 351 0.000168884 - 1.972679352
330 RY*(3)H17 352 0.000168241 - 1.931539263
331 RY*(4)H17 353 0.000035672 - 2.631499037
332 RY*(5)H17 354 0.000037379 - 2.553580801
333 BD*(1)C1-C2 0.022702950 - 0.524631444
334 BD*(2)C1-C2 0.370460369 - -0.015356310
335 BD*(1)C1-C6 0.014234911 - 0.540472647
336 BD*(1)C1-H17 0.013858313 - 0.405783157
337 BD*(1)C2-C3 0.022567927 - 0.525400849
338 BD*(1)C2-N14 0.107505668 - 0.239996129
339 BD*(1)C3-C4 0.014926578 - 0.537407843
340 BD*(2)C3-C4 0.280749357 - -0.006796838
341 BD*(1)C3-H13 0.013791668 - 0.404542433
342 BD*(1)C4-C5 0.022441573 - 0.525320398
343 BD*(1)C4-H12 0.013126426 - 0.408135812
344 BD*(1)C5-C6 0.021170430 - 0.526995083
345 BD*(2)C5-C6 0.351377750 - -0.007781731
346 BD*(1)C5-C8 0.068258827 - 0.380416730
347 BD*(1)C6-H7 0.013795399 - 0.410856675
348 BD*(1)C8-O9 0.097154096 - 0.307848251
349 BD*(1)C8-O11 0.018566102 - 0.585707280
350 BD*(2)C8-O11 0.237411375 - -0.025669758
351 BD*(1)O9-H10 0.009418412 - 0.358379849
352 BD*(1)N14-O15 0.056116368 - 0.399881343
353 BD*(2)N14-O15 0.616004065 - -0.159940889
354 BD*(1)N14-O16 0.056246460 - 0.399361411

Quote

IT IS IMPOSSIBLE TO MEDITATE ON TIME AND THE MYSTERY OF NATURE WITHOUT AN OVERWHELMING EMOTION AT THE LIMITATIONS OF HUMAN INTELLIGENCE. -- ALFRED NORTH WHITEHEAD